Structure

Physi-Chem Properties

Molecular Weight:  182.08
Volume:  165.074
LogP:  -2.406
LogD:  -2.485
LogS:  -0.078
# Rotatable Bonds:  5
TPSA:  121.38
# H-Bond Aceptor:  6
# H-Bond Donor:  6
# Rings:  0
# Heavy Atoms:  6

MedChem Properties

QED Drug-Likeness Score:  0.261
Synthetic Accessibility Score:  3.558
Fsp3:  1.0
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -5.347
MDCK Permeability:  0.0023552882485091686
Pgp-inhibitor:  0.006
Pgp-substrate:  0.039
Human Intestinal Absorption (HIA):  0.6
20% Bioavailability (F20%):  0.086
30% Bioavailability (F30%):  0.963

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.268
Plasma Protein Binding (PPB):  12.837430953979492%
Volume Distribution (VD):  0.34
Pgp-substrate:  77.0693130493164%

ADMET: Metabolism

CYP1A2-inhibitor:  0.015
CYP1A2-substrate:  0.032
CYP2C19-inhibitor:  0.009
CYP2C19-substrate:  0.06
CYP2C9-inhibitor:  0.0
CYP2C9-substrate:  0.083
CYP2D6-inhibitor:  0.001
CYP2D6-substrate:  0.1
CYP3A4-inhibitor:  0.003
CYP3A4-substrate:  0.01

ADMET: Excretion

Clearance (CL):  1.501
Half-life (T1/2):  0.819

ADMET: Toxicity

hERG Blockers:  0.125
Human Hepatotoxicity (H-HT):  0.042
Drug-inuced Liver Injury (DILI):  0.02
AMES Toxicity:  0.048
Rat Oral Acute Toxicity:  0.002
Maximum Recommended Daily Dose:  0.001
Skin Sensitization:  0.069
Carcinogencity:  0.013
Eye Corrosion:  0.006
Eye Irritation:  0.43
Respiratory Toxicity:  0.016

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC325034

Natural Product ID:  NPC325034
Common Name*:   (2R,3S,4S,5S)-Hexane-1,2,3,4,5,6-Hexol
IUPAC Name:   (2R,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol
Synonyms:  
Standard InCHIKey:  FBPFZTCFMRRESA-FSIIMWSLSA-N
Standard InCHI:  InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m0/s1
SMILES:  C(C(C(C(C(CO)O)O)O)O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL3188639
PubChem CID:   82170
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0004603] Organic oxygen compounds
      • [CHEMONTID:0000323] Organooxygen compounds
        • [CHEMONTID:0000011] Carbohydrates and carbohydrate conjugates
          • [CHEMONTID:0002210] Sugar alcohols

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/0003-9861(62)90112-1]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[11035032]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[12902239]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[13835567]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[14389294]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[1449509]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[14607989]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[15375647]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[15744050]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[16850348]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[17439666]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[22031445]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[2405251]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[24305546]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[24678285]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[24733517]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[24831709]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[24981409]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[2687322]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[3289762]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[4266242]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[4616942]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[5764336]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[6306574]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[767332]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[7929110]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[8017107]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[8798704]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[8852895]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[8971708]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[9748245]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. Database[MetaboLights]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. Database[UNPD]

☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

  NP Quantity Composition/Concentration

Organism ID NP ID Organism Material Preparation Organism Part NP Quantity (Standard) NP Quantity (Minimum) NP Quantity (Maximum) Quantity Unit Reference

☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency n.a. 968.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 34376.2 nM PubChem BioAssay data set

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

  Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available 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 NPC325034 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
1.0 High Similarity NPC293908
1.0 High Similarity NPC192065
1.0 High Similarity NPC66052
1.0 High Similarity NPC86412
0.9062 High Similarity NPC149070
0.9062 High Similarity NPC187058
0.9062 High Similarity NPC127074
0.9062 High Similarity NPC197207
0.9062 High Similarity NPC182541
0.8649 High Similarity NPC266553
0.8649 High Similarity NPC227707
0.8649 High Similarity NPC88278
0.8649 High Similarity NPC99573
0.8649 High Similarity NPC111882
0.8649 High Similarity NPC102981
0.8125 Intermediate Similarity NPC33415
0.8125 Intermediate Similarity NPC301586
0.8 Intermediate Similarity NPC320240
0.8 Intermediate Similarity NPC29721
0.8 Intermediate Similarity NPC70756
0.7812 Intermediate Similarity NPC320326
0.7805 Intermediate Similarity NPC207656
0.7805 Intermediate Similarity NPC107091
0.7619 Intermediate Similarity NPC21209
0.7619 Intermediate Similarity NPC165846
0.7619 Intermediate Similarity NPC255377
0.7619 Intermediate Similarity NPC69445
0.7619 Intermediate Similarity NPC289758
0.7619 Intermediate Similarity NPC176017
0.7619 Intermediate Similarity NPC199857
0.7619 Intermediate Similarity NPC285364
0.7619 Intermediate Similarity NPC73906
0.7619 Intermediate Similarity NPC92246
0.7442 Intermediate Similarity NPC88638
0.7442 Intermediate Similarity NPC230789
0.7442 Intermediate Similarity NPC321087
0.7442 Intermediate Similarity NPC314613
0.7442 Intermediate Similarity NPC252918
0.7442 Intermediate Similarity NPC277475
0.7273 Intermediate Similarity NPC14144
0.7273 Intermediate Similarity NPC247546
0.7273 Intermediate Similarity NPC172086
0.7273 Intermediate Similarity NPC112363
0.7188 Intermediate Similarity NPC213764
0.7111 Intermediate Similarity NPC42503
0.7111 Intermediate Similarity NPC282143
0.7111 Intermediate Similarity NPC82512
0.7111 Intermediate Similarity NPC299781
0.7111 Intermediate Similarity NPC61270
0.7111 Intermediate Similarity NPC157193
0.7111 Intermediate Similarity NPC325822
0.7059 Intermediate Similarity NPC325345
0.7027 Intermediate Similarity NPC227267
0.697 Remote Similarity NPC560
0.6957 Remote Similarity NPC323574
0.6905 Remote Similarity NPC317182
0.6905 Remote Similarity NPC291502
0.6905 Remote Similarity NPC134252
0.6905 Remote Similarity NPC320189
0.6905 Remote Similarity NPC313565
0.6905 Remote Similarity NPC259982
0.6905 Remote Similarity NPC86191
0.6905 Remote Similarity NPC228782
0.6905 Remote Similarity NPC298699
0.6905 Remote Similarity NPC213159
0.6875 Remote Similarity NPC157340
0.6875 Remote Similarity NPC199270
0.6857 Remote Similarity NPC110884
0.6809 Remote Similarity NPC326533
0.6809 Remote Similarity NPC23134
0.6809 Remote Similarity NPC233726
0.6809 Remote Similarity NPC124963
0.6809 Remote Similarity NPC329095
0.6667 Remote Similarity NPC321102
0.6667 Remote Similarity NPC322803
0.6667 Remote Similarity NPC103672
0.6667 Remote Similarity NPC140389
0.6667 Remote Similarity NPC278465
0.6667 Remote Similarity NPC277878
0.6667 Remote Similarity NPC88887
0.6667 Remote Similarity NPC320043
0.6667 Remote Similarity NPC232554
0.6667 Remote Similarity NPC275462
0.6667 Remote Similarity NPC325153
0.6591 Remote Similarity NPC62014
0.6571 Remote Similarity NPC159845
0.6531 Remote Similarity NPC323361
0.6531 Remote Similarity NPC145112
0.6531 Remote Similarity NPC242073
0.6531 Remote Similarity NPC314821
0.6531 Remote Similarity NPC317501
0.6531 Remote Similarity NPC269166
0.6531 Remote Similarity NPC157514
0.6531 Remote Similarity NPC165198
0.6531 Remote Similarity NPC107914
0.6531 Remote Similarity NPC58629
0.6531 Remote Similarity NPC246558
0.6531 Remote Similarity NPC67660
0.6531 Remote Similarity NPC196612
0.6531 Remote Similarity NPC317626
0.6531 Remote Similarity NPC89145
0.6531 Remote Similarity NPC130683
0.6486 Remote Similarity NPC267243
0.6486 Remote Similarity NPC122962
0.6471 Remote Similarity NPC252154
0.64 Remote Similarity NPC303727
0.64 Remote Similarity NPC327257
0.6364 Remote Similarity NPC114270
0.6364 Remote Similarity NPC245688
0.6327 Remote Similarity NPC476136
0.6327 Remote Similarity NPC300235
0.6327 Remote Similarity NPC244869
0.6327 Remote Similarity NPC476149
0.6316 Remote Similarity NPC319034
0.6316 Remote Similarity NPC193062
0.6316 Remote Similarity NPC66124
0.6316 Remote Similarity NPC72324
0.6316 Remote Similarity NPC1748
0.625 Remote Similarity NPC219266
0.625 Remote Similarity NPC474914
0.625 Remote Similarity NPC474392
0.6222 Remote Similarity NPC242655
0.6222 Remote Similarity NPC38891
0.6222 Remote Similarity NPC270088
0.6154 Remote Similarity NPC148424
0.6154 Remote Similarity NPC3547
0.6111 Remote Similarity NPC279895
0.6061 Remote Similarity NPC39977
0.6061 Remote Similarity NPC52403
0.6053 Remote Similarity NPC266566
0.6053 Remote Similarity NPC321170
0.6053 Remote Similarity NPC31433
0.6047 Remote Similarity NPC320331
0.6038 Remote Similarity NPC220922
0.6038 Remote Similarity NPC293692
0.6038 Remote Similarity NPC219040
0.6038 Remote Similarity NPC472025
0.6 Remote Similarity NPC97967
0.5957 Remote Similarity NPC8597
0.5926 Remote Similarity NPC170172
0.5926 Remote Similarity NPC290179
0.5926 Remote Similarity NPC34877
0.5926 Remote Similarity NPC182903
0.5926 Remote Similarity NPC322855
0.5926 Remote Similarity NPC317023
0.5926 Remote Similarity NPC320032
0.5918 Remote Similarity NPC329128
0.5918 Remote Similarity NPC322158
0.5909 Remote Similarity NPC35661
0.5897 Remote Similarity NPC12231
0.5897 Remote Similarity NPC152759
0.587 Remote Similarity NPC240994
0.587 Remote Similarity NPC85078
0.5833 Remote Similarity NPC188428
0.5833 Remote Similarity NPC318700
0.5833 Remote Similarity NPC272307
0.5818 Remote Similarity NPC143326
0.5818 Remote Similarity NPC174485
0.5818 Remote Similarity NPC323945
0.5814 Remote Similarity NPC471282
0.58 Remote Similarity NPC200772
0.5789 Remote Similarity NPC225783
0.5789 Remote Similarity NPC112242
0.5789 Remote Similarity NPC163556
0.5789 Remote Similarity NPC185041
0.5789 Remote Similarity NPC147096
0.5789 Remote Similarity NPC24506
0.5789 Remote Similarity NPC236797
0.5769 Remote Similarity NPC289979
0.5758 Remote Similarity NPC299484
0.5741 Remote Similarity NPC322148
0.5714 Remote Similarity NPC472026
0.5714 Remote Similarity NPC477757
0.5714 Remote Similarity NPC46254
0.5714 Remote Similarity NPC155457
0.5714 Remote Similarity NPC477750
0.5714 Remote Similarity NPC477762
0.5714 Remote Similarity NPC477763
0.5714 Remote Similarity NPC477753
0.5714 Remote Similarity NPC477755
0.5714 Remote Similarity NPC320296
0.5682 Remote Similarity NPC152008
0.5641 Remote Similarity NPC317060
0.5641 Remote Similarity NPC126915
0.5636 Remote Similarity NPC476209
0.5625 Remote Similarity NPC236761
0.5614 Remote Similarity NPC69669
0.5614 Remote Similarity NPC22774
0.5614 Remote Similarity NPC306462
0.5614 Remote Similarity NPC2432
0.5614 Remote Similarity NPC172622
0.5614 Remote Similarity NPC150680
0.5614 Remote Similarity NPC218150
0.561 Remote Similarity NPC317203

  Chemically structural similarity: II. Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC325034 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 NPD9051 Approved
1.0 High Similarity NPD9052 Approved
1.0 High Similarity NPD9053 Approved
0.9062 High Similarity NPD8814 Phase 3
0.8649 High Similarity NPD8995 Clinical (unspecified phase)
0.8649 High Similarity NPD8996 Phase 3
0.8205 Intermediate Similarity NPD8958 Phase 2
0.8205 Intermediate Similarity NPD8957 Approved
0.8125 Intermediate Similarity NPD8549 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD9006 Approved
0.7805 Intermediate Similarity NPD9218 Clinical (unspecified phase)
0.7805 Intermediate Similarity NPD9219 Approved
0.7632 Intermediate Similarity NPD8976 Approved
0.7632 Intermediate Similarity NPD8977 Phase 3
0.7619 Intermediate Similarity NPD8993 Phase 1
0.7619 Intermediate Similarity NPD8994 Approved
0.7619 Intermediate Similarity NPD8999 Phase 3
0.7619 Intermediate Similarity NPD9000 Phase 3
0.7619 Intermediate Similarity NPD8997 Approved
0.7619 Intermediate Similarity NPD8998 Phase 2
0.7273 Intermediate Similarity NPD9003 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD8966 Approved
0.7273 Intermediate Similarity NPD9005 Phase 3
0.7273 Intermediate Similarity NPD9139 Approved
0.7273 Intermediate Similarity NPD8965 Approved
0.7273 Intermediate Similarity NPD9004 Approved
0.7111 Intermediate Similarity NPD9061 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD8988 Clinical (unspecified phase)
0.6905 Remote Similarity NPD8788 Approved
0.6875 Remote Similarity NPD8226 Approved
0.6809 Remote Similarity NPD904 Phase 3
0.6809 Remote Similarity NPD905 Approved
0.6809 Remote Similarity NPD9001 Clinical (unspecified phase)
0.6809 Remote Similarity NPD9002 Approved
0.6667 Remote Similarity NPD9008 Approved
0.6667 Remote Similarity NPD64 Approved
0.6667 Remote Similarity NPD72 Approved
0.6667 Remote Similarity NPD9009 Approved
0.6667 Remote Similarity NPD9011 Approved
0.6667 Remote Similarity NPD9010 Approved
0.6667 Remote Similarity NPD9050 Approved
0.6667 Remote Similarity NPD8960 Approved
0.6667 Remote Similarity NPD9007 Approved
0.6667 Remote Similarity NPD9049 Discontinued
0.6667 Remote Similarity NPD65 Approved
0.6667 Remote Similarity NPD66 Approved
0.6531 Remote Similarity NPD890 Clinical (unspecified phase)
0.6531 Remote Similarity NPD892 Phase 3
0.6531 Remote Similarity NPD889 Approved
0.6531 Remote Similarity NPD888 Phase 3
0.6531 Remote Similarity NPD9035 Clinical (unspecified phase)
0.6531 Remote Similarity NPD895 Approved
0.6531 Remote Similarity NPD9036 Phase 3
0.6531 Remote Similarity NPD887 Approved
0.6531 Remote Similarity NPD893 Approved
0.6531 Remote Similarity NPD891 Phase 3
0.6531 Remote Similarity NPD894 Approved
0.6383 Remote Similarity NPD8964 Approved
0.6364 Remote Similarity NPD8225 Phase 3
0.6327 Remote Similarity NPD2269 Approved
0.619 Remote Similarity NPD9055 Approved
0.619 Remote Similarity NPD9056 Approved
0.6154 Remote Similarity NPD73 Approved
0.6154 Remote Similarity NPD2267 Suspended
0.6053 Remote Similarity NPD8237 Approved
0.6038 Remote Similarity NPD8959 Approved
0.587 Remote Similarity NPD9110 Approved
0.5833 Remote Similarity NPD9065 Phase 3
0.5818 Remote Similarity NPD9455 Approved
0.5818 Remote Similarity NPD9239 Approved
0.5818 Remote Similarity NPD9240 Approved
0.5789 Remote Similarity NPD8235 Approved
0.5789 Remote Similarity NPD8234 Approved
0.5789 Remote Similarity NPD8236 Phase 1
0.5714 Remote Similarity NPD9669 Clinical (unspecified phase)
0.5714 Remote Similarity NPD393 Approved
0.5714 Remote Similarity NPD6123 Approved
0.5682 Remote Similarity NPD7536 Approved
0.5614 Remote Similarity NPD9026 Phase 2
0.5614 Remote Similarity NPD9029 Phase 3
0.5614 Remote Similarity NPD9027 Phase 3
0.5614 Remote Similarity NPD9028 Phase 2

  Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity
B: biological targets similarity
C: networks similarity
D: cell-based bioactivity similarity
E: similarity based on clinical data