Natural Product: NPC1591

Natural Product ID:  NPC1591
Common Name:   Acetylcholine
IUPAC Name:   2-acetyloxyethyl(trimethyl)azanium
Synonyms:   Acetylcholine
Molecular Formula:   C7H16NO2
Standard InCHIKey:  OIPILFWXSMYKGL-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
Canonical SMILES:  CC(=O)OCC[N+](C)(C)C
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO19657 Ursus arctos Species Ursidae Eukaryota TCMID*
NPO12011 Crataegus pinnatifida Species Rosaceae Eukaryota TCMID*
NPO18488 Streptomyces griseolus Species Streptomycetaceae Bacteria UNPD*
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva DOI[10.1007/s11306-015-0840-5]
NPO1797 Homo sapiens Species Hominidae Eukaryota DOI[10.1038/nbt.2488]
NPO1797 Homo sapiens Species Hominidae Eukaryota cerebrospinal fluid PMID[15361288]
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]
NPO2746 Apis cerana Species Apidae Eukaryota UNPD*
NPO7317 Citrus aurantium Species Rutaceae Eukaryota UNPD*
NPO17562 Phyllidiella pustulosa Species Phyllidiidae Eukaryota UNPD*
NPO17863 Artocarpus styracifolius Species Moraceae Eukaryota UNPD*
NPO13651 Chondodendron toxicoferum NA NA NA UNPD*
NPO18896 Swertia chinensis Species Gentianaceae Eukaryota UNPD*
NPO16705 Krameria parvifolia Species Krameriaceae Eukaryota UNPD*
NPO22561 Dickeya chrysanthemi Species Pectobacteriaceae Bacteria UNPD*
NPO19412 Capsella bursa Species Donacidae Eukaryota UNPD*
NPO16030 Lecanora coniza Species Lecanoraceae Eukaryota UNPD*
NPO18822 Dacrydium intermedium Species Mytilidae Eukaryota UNPD*
NPO16900 Aesculus turbinata Species Hippocastanaceae Eukaryota UNPD*
NPO22902 Alnus alnobetula Species Betulaceae Eukaryota UNPD*
NPO17045 Argyreia speciosa Species Convolvulaceae Eukaryota UNPD*
NPO19064 Forsythia giraldiana Species Oleaceae Eukaryota UNPD*
NPO19487 Dorstenia mannii Species Moraceae Eukaryota UNPD*
NPO19220 Laurencia nidifica Species Rhodomelaceae Eukaryota UNPD*
NPO17431 Vernonia profuga Species Asteraceae Eukaryota UNPD*
NPO2211 Solanum nigrum Species Solanaceae Eukaryota TM-MC*
NPO24009 Claviceps purpurea Species Clavicipitaceae Eukaryota TCMID*
NPO18296 Diospyros kaki Species Ebenaceae Eukaryota TCMID*
NPO26429 Capsella bursa-pastoris Species Brassicaceae Eukaryota TCMID*
NPO2746 Apis cerana Species Apidae Eukaryota TCMID*
NPO29662 Ursus thibetanus Species Ursidae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT410 Individual Protein Neuronal acetylcholine receptor protein alpha-7 subunit Homo sapiens EC50 = 155000 nM 9435889
NPT411 Protein Complex Neuronal acetylcholine receptor; alpha3/beta4 Homo sapiens EC50 = 30000 nM 9435889
NPT408 Individual Protein Acetylcholine receptor protein delta chain Torpedo californica EC50 = 5000 nM 9435889
NPT412 Protein Complex Neuronal acetylcholine receptor; alpha4/beta2 Rattus norvegicus EC50 = 270000 nM 9435889
NPT413 Protein Complex Neuronal acetylcholine receptor Rattus norvegicus EC50 = 40000 nM 9435889
NPT411 Protein Complex Neuronal acetylcholine receptor; alpha3/beta4 Homo sapiens Activity = 3.2 nM 11141087
NPT409 Protein Complex Neuronal acetylcholine receptor; alpha4/beta2 Homo sapiens Activity = 0.32 nM 11141087
NPT414 Individual Protein Neuronal acetylcholine receptor protein alpha-7 subunit Rattus norvegicus Activity = 0.05 nM 11141087
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 0.1 nM 11141087
NPT415 Protein Complex Neuronal acetylcholine receptor; alpha2/beta2 Rattus norvegicus Ki = 11 nM 15050613
NPT2 Others Unspecified Ki = 180 nM 15050613
NPT416 Protein Complex Neuronal acetylcholine receptor; alpha3/beta2 Rattus norvegicus Ki = 41 nM 15050613
NPT417 Protein Complex Neuronal acetylcholine receptor; alpha3/beta4 Rattus norvegicus Ki = 820 nM 15050613
NPT412 Protein Complex Neuronal acetylcholine receptor; alpha4/beta2 Rattus norvegicus Ki = 45 nM 15050613
NPT418 Protein Complex Neuronal acetylcholine receptor; alpha4/beta4 Rattus norvegicus Ki = 83 nM 15050613
NPT413 Protein Complex Neuronal acetylcholine receptor Rattus norvegicus Ki = 43 nM 15050613
NPT2 Others Unspecified Ratio = 16 15050613
NPT2 Others Unspecified Ratio = 20 15050613
NPT2 Others Unspecified Ratio = 2 15050613
NPT2 Others Unspecified Ratio = 19 15050613
NPT262 Individual Protein Muscarinic acetylcholine receptor M1 Homo sapiens EC50 = 20000 nM 11741475
NPT266 Individual Protein Muscarinic acetylcholine receptor M5 Homo sapiens EC50 = 630 nM 11741475
NPT410 Individual Protein Neuronal acetylcholine receptor protein alpha-7 subunit Homo sapiens EC50 = 230000 nM 11212100
NPT422 Protein Family Muscarinic acetylcholine receptor Rattus norvegicus IC50 = 12 nM 1560440
NPT422 Protein Family Muscarinic acetylcholine receptor Rattus norvegicus IC50 = 24000 nM 1560440
NPT422 Protein Family Muscarinic acetylcholine receptor Rattus norvegicus Ratio = 2000 1560440
NPT422 Protein Family Muscarinic acetylcholine receptor Rattus norvegicus IC50 = 12 nM 1895293
NPT422 Protein Family Muscarinic acetylcholine receptor Rattus norvegicus IC50 = 24000 nM 1895293
NPT422 Protein Family Muscarinic acetylcholine receptor Rattus norvegicus Ratio = 2000 1895293
NPT412 Protein Complex Neuronal acetylcholine receptor; alpha4/beta2 Rattus norvegicus EC50 = 87000 nM 15050621
NPT417 Protein Complex Neuronal acetylcholine receptor; alpha3/beta4 Rattus norvegicus EC50 = 217000 nM 15050621
NPT418 Protein Complex Neuronal acetylcholine receptor; alpha4/beta4 Rattus norvegicus EC50 = 19000 nM 15050621
NPT422 Protein Family Muscarinic acetylcholine receptor Rattus norvegicus IC50 = 12 nM 1619616
NPT422 Protein Family Muscarinic acetylcholine receptor Rattus norvegicus IC50 = 24000 nM 1619616
NPT422 Protein Family Muscarinic acetylcholine receptor Rattus norvegicus Ratio = 2000 1619616
NPT423 Protein Complex Neuronal acetylcholine receptor; alpha3/beta2 Homo sapiens EC50 = 443000 nM 16033252
NPT410 Individual Protein Neuronal acetylcholine receptor protein alpha-7 subunit Homo sapiens EC50 = 180000 nM 16033252
NPT2 Others Unspecified EC50 = 68000 nM 16033252
NPT2 Others Unspecified EC50 = 83000 nM 16033252
NPT2 Others Unspecified EC50 = 203000 nM 16033252
NPT2 Others Unspecified EC50 = 20000 nM 16033252
NPT412 Protein Complex Neuronal acetylcholine receptor; alpha4/beta2 Rattus norvegicus Ki = 7.6 nM 16078832
NPT417 Protein Complex Neuronal acetylcholine receptor; alpha3/beta4 Rattus norvegicus Ki = 881 nM 16078832
NPT410 Individual Protein Neuronal acetylcholine receptor protein alpha-7 subunit Homo sapiens EC50 = 4000 nM 17722904
NPT410 Individual Protein Neuronal acetylcholine receptor protein alpha-7 subunit Homo sapiens EC50 = 3981.07 nM 17722904
NPT417 Protein Complex Neuronal acetylcholine receptor; alpha3/beta4 Rattus norvegicus EC50 = 8700 nM 17722904
NPT417 Protein Complex Neuronal acetylcholine receptor; alpha3/beta4 Rattus norvegicus EC50 = 7943.28 nM 17722904
NPT2 Others Unspecified EC50 = 81000 nM 17722904
NPT2 Others Unspecified EC50 = 81283.05 nM 17722904
NPT2 Others Unspecified EC50 > 30000000 nM 17722904
NPT2 Others Unspecified EC50 > 31622776.6 nM 17722904
NPT2 Others Unspecified EC50 = 1500000 nM 17722904
NPT2 Others Unspecified EC50 = 1584893.19 nM 17722904
NPT2 Others Unspecified EC50 = 3900000 nM 17722904
NPT2 Others Unspecified EC50 = 3890451.45 nM 17722904
NPT2 Others Unspecified EC50 = 260000 nM 17722904
NPT2 Others Unspecified EC50 = 257039.58 nM 17722904
NPT262 Individual Protein Muscarinic acetylcholine receptor M1 Homo sapiens Ki = 13489.63 nM 18077164
NPT263 Individual Protein Muscarinic acetylcholine receptor M2 Homo sapiens Ki = 158.49 nM 18077164
NPT264 Individual Protein Muscarinic acetylcholine receptor M3 Homo sapiens Ki = 7079.46 nM 18077164
NPT265 Individual Protein Muscarinic acetylcholine receptor M4 Homo sapiens Ki = 8511.38 nM 18077164
NPT266 Individual Protein Muscarinic acetylcholine receptor M5 Homo sapiens Ki = 9772.37 nM 18077164
NPT412 Protein Complex Neuronal acetylcholine receptor; alpha4/beta2 Rattus norvegicus Ki = 39 nM 18262785
NPT414 Individual Protein Neuronal acetylcholine receptor protein alpha-7 subunit Rattus norvegicus Ki = 3509 nM 18262785
NPT2 Others Unspecified Ki = 85 nM 18262785
NPT424 Individual Protein Neuronal acetylcholine receptor subunit alpha-3 Homo sapiens EC50 = 19000 nM 19027295
NPT424 Individual Protein Neuronal acetylcholine receptor subunit alpha-3 Homo sapiens EC50 = 19952.62 nM 19027295
NPT428 Individual Protein Neuronal acetylcholine receptor subunit alpha-3 Rattus norvegicus EC50 = 8900 nM 18989912
NPT428 Individual Protein Neuronal acetylcholine receptor subunit alpha-3 Rattus norvegicus EC50 = 7943.28 nM 18989912
NPT424 Individual Protein Neuronal acetylcholine receptor subunit alpha-3 Homo sapiens EC50 = 144000 nM 18989912
NPT429 Individual Protein Neuronal acetylcholine receptor protein alpha-4 subunit Homo sapiens EC50 = 70000 nM 18989912
NPT429 Individual Protein Neuronal acetylcholine receptor protein alpha-4 subunit Homo sapiens EC50 = 70794.58 nM 18989912
NPT424 Individual Protein Neuronal acetylcholine receptor subunit alpha-3 Homo sapiens EC50 = 144543.98 nM 18989912
NPT410 Individual Protein Neuronal acetylcholine receptor protein alpha-7 subunit Homo sapiens EC50 = 83000 nM 18989912
NPT410 Individual Protein Neuronal acetylcholine receptor protein alpha-7 subunit Homo sapiens EC50 = 83176.38 nM 18989912
NPT430 Individual Protein Acetylcholine-binding protein Lymnaea stagnalis Ki = 3162.28 nM 19331415
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 59.5 % 7798960
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 42.3 % 18616237
NPT431 Tissue Cortex Rattus norvegicus Activity = 1.64 pM 18640043
NPT431 Tissue Cortex Rattus norvegicus Activity = 268 % 18640043
NPT95 Individual Protein Muscarinic acetylcholine receptor M1 Rattus norvegicus Activity = 1.6 nmol 19595599
NPT432 Individual Protein Muscarinic acetylcholine receptor M4 Rattus norvegicus EC100 = 0.01 nM 18059262
NPT432 Individual Protein Muscarinic acetylcholine receptor M4 Rattus norvegicus EC20 = 15 nM 18059262
NPT263 Individual Protein Muscarinic acetylcholine receptor M2 Homo sapiens EC50 = 220 nM 20684563
NPT264 Individual Protein Muscarinic acetylcholine receptor M3 Homo sapiens EC50 = 3.2 nM 20684563
NPT265 Individual Protein Muscarinic acetylcholine receptor M4 Homo sapiens EC50 = 10 nM 20684563
NPT266 Individual Protein Muscarinic acetylcholine receptor M5 Homo sapiens EC50 = 1.2 nM 20684563
NPT2 Others Unspecified EC50 = 27000 nM 20684563
NPT262 Individual Protein Muscarinic acetylcholine receptor M1 Homo sapiens EC50 = 1.1 nM 20684563
NPT417 Protein Complex Neuronal acetylcholine receptor; alpha3/beta4 Rattus norvegicus Ki = 620 nM 20979364
NPT412 Protein Complex Neuronal acetylcholine receptor; alpha4/beta2 Rattus norvegicus Ki = 37.7 nM 20979364
NPT93 Individual Protein Survival motor neuron protein Homo sapiens Potency = 25118.9 nM PubChem BioAssay data set
NPT410 Individual Protein Neuronal acetylcholine receptor protein alpha-7 subunit Homo sapiens EC50 = 87000 nM 24900227
NPT410 Individual Protein Neuronal acetylcholine receptor protein alpha-7 subunit Homo sapiens EC50 = 69000 nM 24900227
NPT177 Tissue Aorta Rattus norvegicus IC50 = 1000 nM 21652215
NPT430 Individual Protein Acetylcholine-binding protein Lymnaea stagnalis Ki = 6309.57 nM 21920761
NPT410 Individual Protein Neuronal acetylcholine receptor protein alpha-7 subunit Homo sapiens Ki = 7943.28 nM 21920761
NPT2 Others Unspecified Ki = 50118.72 nM 21920761
NPT2 Others Unspecified EC50 = 50000 nM 21888386
NPT199 Individual Protein DNA polymerase kappa Homo sapiens Potency 33587.5 nM PubChem BioAssay data set
NPT177 Tissue Aorta Rattus norvegicus IC50 = 1000 nM 22560833
NPT262 Individual Protein Muscarinic acetylcholine receptor M1 Homo sapiens EC50 = 1.1 nM 22677319
NPT266 Individual Protein Muscarinic acetylcholine receptor M5 Homo sapiens EC50 = 1.2 nM 22677319
NPT264 Individual Protein Muscarinic acetylcholine receptor M3 Homo sapiens EC50 = 3.2 nM 22677319
NPT265 Individual Protein Muscarinic acetylcholine receptor M4 Homo sapiens EC50 = 10 nM 22677319
NPT263 Individual Protein Muscarinic acetylcholine receptor M2 Homo sapiens EC50 = 220 nM 22677319
NPT2 Others Unspecified EC50 = 27000 nM 22677319
NPT434 Individual Protein Solute carrier family 22 member 5 Mus musculus Activity = 34.2 % 11160873
NPT414 Individual Protein Neuronal acetylcholine receptor protein alpha-7 subunit Rattus norvegicus EC50 = 3120 nM 22468936
NPT2 Others Unspecified Ki = 501.19 nM 22959526
NPT409 Protein Complex Neuronal acetylcholine receptor; alpha4/beta2 Homo sapiens EC50 = 1000 nM 23025891
NPT409 Protein Complex Neuronal acetylcholine receptor; alpha4/beta2 Homo sapiens EC50 = 100000 nM 23025891
NPT2 Others Unspecified EC50 = 19952.62 nM 10.1584/jpestics.27.374
NPT436 Individual Protein Nicotinic acetylcholine receptor alpha8 subunit Periplaneta americana EC50 = 11481.54 nM 10.1584/jpestics.31.35
NPT2 Others Unspecified Ratio EC50 = 50 23256554
NPT409 Protein Complex Neuronal acetylcholine receptor; alpha4/beta2 Homo sapiens EC50 = 1600 nM 23256554
NPT2 Others Unspecified Ratio Ki = 2 23256554
NPT2 Others Unspecified Ratio Ki = 19 23256554
NPT414 Individual Protein Neuronal acetylcholine receptor protein alpha-7 subunit Rattus norvegicus Ki = 169824.37 nM 23256554
NPT414 Individual Protein Neuronal acetylcholine receptor protein alpha-7 subunit Rattus norvegicus Ki = 170000 nM 23256554
NPT418 Protein Complex Neuronal acetylcholine receptor; alpha4/beta4 Rattus norvegicus Ki = 57.54 nM 23256554
NPT417 Protein Complex Neuronal acetylcholine receptor; alpha3/beta4 Rattus norvegicus Ki = 616.6 nM 23256554
NPT412 Protein Complex Neuronal acetylcholine receptor; alpha4/beta2 Rattus norvegicus Ki = 33.11 nM 23256554
NPT418 Protein Complex Neuronal acetylcholine receptor; alpha4/beta4 Rattus norvegicus Ki = 58 nM 23256554
NPT417 Protein Complex Neuronal acetylcholine receptor; alpha3/beta4 Rattus norvegicus Ki = 620 nM 23256554
NPT412 Protein Complex Neuronal acetylcholine receptor; alpha4/beta2 Rattus norvegicus Ki = 33 nM 23256554
NPT414 Individual Protein Neuronal acetylcholine receptor protein alpha-7 subunit Rattus norvegicus Ki = 25000 nM 24128660
NPT409 Protein Complex Neuronal acetylcholine receptor; alpha4/beta2 Homo sapiens EC50 = 73 nM 24901260
NPT409 Protein Complex Neuronal acetylcholine receptor; alpha4/beta2 Homo sapiens EC50 = 1.7 nM 24901260
NPT262 Individual Protein Muscarinic acetylcholine receptor M1 Homo sapiens EC50 = 100000 nM 25765911
NPT262 Individual Protein Muscarinic acetylcholine receptor M1 Homo sapiens Ki = 12589.25 nM 25478907
NPT262 Individual Protein Muscarinic acetylcholine receptor M1 Homo sapiens Kd = 17378.01 nM 25478907
NPT262 Individual Protein Muscarinic acetylcholine receptor M1 Homo sapiens EC50 = 371.54 nM 25478907
NPT414 Individual Protein Neuronal acetylcholine receptor protein alpha-7 subunit Rattus norvegicus EC50 = 127600 nM 25827398
NPT414 Individual Protein Neuronal acetylcholine receptor protein alpha-7 subunit Rattus norvegicus EC50 = 208929.61 nM 26087938
NPT414 Individual Protein Neuronal acetylcholine receptor protein alpha-7 subunit Rattus norvegicus EC50 = 205300 nM 26087938
NPT411 Protein Complex Neuronal acetylcholine receptor; alpha3/beta4 Homo sapiens EC50 = 127000 nM 26225816
NPT409 Protein Complex Neuronal acetylcholine receptor; alpha4/beta2 Homo sapiens EC50 = 1000 nM 26225816
NPT409 Protein Complex Neuronal acetylcholine receptor; alpha4/beta2 Homo sapiens EC50 = 100000 nM 26225816
NPT409 Protein Complex Neuronal acetylcholine receptor; alpha4/beta2 Homo sapiens EC50 = 400 nM 26225816
NPT412 Protein Complex Neuronal acetylcholine receptor; alpha4/beta2 Rattus norvegicus Ki = 33 nM 26301559
NPT412 Protein Complex Neuronal acetylcholine receptor; alpha4/beta2 Rattus norvegicus Ki = 33.11 nM 26301559
NPT2 Others Unspecified Ki = 58 nM 26301559
NPT2 Others Unspecified Ki = 57.54 nM 26301559
NPT2 Others Unspecified Ki = 620 nM 26301559
NPT2 Others Unspecified Ki = 616.6 nM 26301559
NPT262 Individual Protein Muscarinic acetylcholine receptor M1 Homo sapiens EC50 = 25.9 nM 26299349
NPT263 Individual Protein Muscarinic acetylcholine receptor M2 Homo sapiens EC50 = 7 nM 26299349
NPT264 Individual Protein Muscarinic acetylcholine receptor M3 Homo sapiens EC50 = 205 nM 26299349
NPT265 Individual Protein Muscarinic acetylcholine receptor M4 Homo sapiens EC50 = 48.8 nM 26299349
NPT266 Individual Protein Muscarinic acetylcholine receptor M5 Homo sapiens EC50 = 19.1 nM 26299349

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC1591 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.7714 Intermediate Similarity NPC59650
0.6875 Remote Similarity NPC35816
0.6875 Remote Similarity NPC325180
0.6486 Remote Similarity NPC325909
0.6389 Remote Similarity NPC136014
0.6364 Remote Similarity NPC23508
0.6216 Remote Similarity NPC326044
0.6176 Remote Similarity NPC110107
0.6098 Remote Similarity NPC229838
0.6 Remote Similarity NPC3693
0.6 Remote Similarity NPC41485
0.6 Remote Similarity NPC32280
0.5854 Remote Similarity NPC134570
0.5833 Remote Similarity NPC166804
0.5833 Remote Similarity NPC127134
0.5833 Remote Similarity NPC201132
0.58 Remote Similarity NPC295832
0.58 Remote Similarity NPC27359
0.58 Remote Similarity NPC198398
0.5789 Remote Similarity NPC127696
0.575 Remote Similarity NPC260324
0.5676 Remote Similarity NPC143211
0.5676 Remote Similarity NPC248233
0.5625 Remote Similarity NPC195448

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC1591 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
1.0 High Similarity NPD9236 Approved
1.0 High Similarity NPD9235 Approved
0.8684 High Similarity NPD9456 Approved
0.8684 High Similarity NPD9457 Approved
0.7714 Intermediate Similarity NPD8799 Approved
0.7714 Intermediate Similarity NPD8795 Approved
0.7714 Intermediate Similarity NPD9238 Approved
0.7714 Intermediate Similarity NPD8796 Approved
0.7714 Intermediate Similarity NPD9237 Approved
0.7674 Intermediate Similarity NPD1459 Approved
0.7674 Intermediate Similarity NPD1458 Approved
0.7297 Intermediate Similarity NPD8800 Approved
0.7143 Intermediate Similarity NPD9057 Approved
0.7143 Intermediate Similarity NPD9058 Approved
0.6923 Remote Similarity NPD9042 Approved
0.6875 Remote Similarity NPD9660 Approved
0.6809 Remote Similarity NPD9437 Clinical (unspecified phase)
0.6585 Remote Similarity NPD9043 Approved
0.6512 Remote Similarity NPD9228 Approved
0.6471 Remote Similarity NPD9659 Approved
0.6429 Remote Similarity NPD1436 Approved
0.6429 Remote Similarity NPD1435 Approved
0.6429 Remote Similarity NPD1438 Approved
0.6429 Remote Similarity NPD1434 Approved
0.6389 Remote Similarity NPD8821 Approved
0.6389 Remote Similarity NPD8820 Approved
0.6389 Remote Similarity NPD9262 Approved
0.6389 Remote Similarity NPD110 Approved
0.6389 Remote Similarity NPD8819 Approved
0.6389 Remote Similarity NPD8818 Approved
0.6389 Remote Similarity NPD8817 Phase 3
0.6275 Remote Similarity NPD4277 Approved
0.6275 Remote Similarity NPD4276 Approved
0.625 Remote Similarity NPD9136 Clinical (unspecified phase)
0.6222 Remote Similarity NPD9229 Approved
0.6216 Remote Similarity NPD9060 Approved
0.619 Remote Similarity NPD332 Approved
0.619 Remote Similarity NPD330 Approved
0.619 Remote Similarity NPD336 Approved
0.619 Remote Similarity NPD333 Approved
0.6136 Remote Similarity NPD1433 Approved
0.6136 Remote Similarity NPD1437 Approved
0.6136 Remote Similarity NPD334 Phase 3
0.6 Remote Similarity NPD2692 Approved
0.6 Remote Similarity NPD2693 Approved
0.5957 Remote Similarity NPD2271 Phase 3
0.5909 Remote Similarity NPD331 Approved
0.5909 Remote Similarity NPD335 Approved
0.587 Remote Similarity NPD2260 Approved
0.587 Remote Similarity NPD2261 Phase 3
0.5833 Remote Similarity NPD8989 Approved
0.58 Remote Similarity NPD9226 Approved
0.58 Remote Similarity NPD9225 Phase 3
0.5714 Remote Similarity NPD172 Approved
0.5714 Remote Similarity NPD902 Approved
0.5625 Remote Similarity NPD8621 Approved
0.56 Remote Similarity NPD2264 Approved
0.56 Remote Similarity NPD2265 Approved

Structure

External Identifiers

PubChem CID   187
ChEMBL   CHEMBL667
ZINC  

Physicochemical Properties

Molecular Weight:  146.12
ALogP:  -1.195
MLogP:  1.9
XLogP:  -0.097
# Rotatable Bonds:  8
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  10

Download Data

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Biological Activities  
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