NPASS drugs

Drug Information

Drug ID:	NPD3215
Drug Name:	Safingol
Molecular Formula:	C18H39NO2
Canonical SMILES:	CCCCCCCCCCCCCCC[C@@H]([C@H](CO)N)O
Standard InCHI:	InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18-/m0/s1
Standard InCHIKey:	OTKJDMGTUTTYMP-ROUUACIJSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3215

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	40
0.1-0.2	8363
0.2-0.3	13600
0.3-0.4	7213
0.4-0.5	1278
0.5-0.6	248
0.6-0.7	128
0.7-0.8	11
0.8-0.85	2
0.85-0.9	1
0.9-0.95	4
0.95-1	2

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC123814
High Similarity	0.9592	NPC474322
High Similarity	0.9231	NPC8979
High Similarity	0.9167	NPC29222
High Similarity	0.9167	NPC121062
High Similarity	0.9167	NPC96966
High Similarity	0.8727	NPC319131
Intermediate Similarity	0.8421	NPC17455
Intermediate Similarity	0.8302	NPC270041
Intermediate Similarity	0.7719	NPC302569
Intermediate Similarity	0.7719	NPC168308
Intermediate Similarity	0.7581	NPC113224
Intermediate Similarity	0.75	NPC47333
Intermediate Similarity	0.7385	NPC476696
Intermediate Similarity	0.7385	NPC476695
Intermediate Similarity	0.7385	NPC476694
Intermediate Similarity	0.7213	NPC145627
Intermediate Similarity	0.7121	NPC306973
Intermediate Similarity	0.7077	NPC268922
Intermediate Similarity	0.7015	NPC474468
Remote Similarity	0.697	NPC473710
Remote Similarity	0.697	NPC475694
Remote Similarity	0.6957	NPC3094
Remote Similarity	0.6949	NPC471443
Remote Similarity	0.6949	NPC471605
Remote Similarity	0.6923	NPC471418
Remote Similarity	0.6875	NPC474914
Remote Similarity	0.6875	NPC474392
Remote Similarity	0.6852	NPC289484
Remote Similarity	0.6852	NPC319709
Remote Similarity	0.6842	NPC470664
Remote Similarity	0.6825	NPC55068
Remote Similarity	0.6727	NPC193872
Remote Similarity	0.6721	NPC471421
Remote Similarity	0.6721	NPC233364
Remote Similarity	0.6719	NPC474928
Remote Similarity	0.6714	NPC62293
Remote Similarity	0.6714	NPC140327
Remote Similarity	0.6714	NPC51055
Remote Similarity	0.6714	NPC212008
Remote Similarity	0.6714	NPC477002
Remote Similarity	0.6667	NPC97967
Remote Similarity	0.6667	NPC195165
Remote Similarity	0.6615	NPC303798
Remote Similarity	0.6615	NPC286851
Remote Similarity	0.661	NPC471442
Remote Similarity	0.661	NPC471917
Remote Similarity	0.661	NPC471423
Remote Similarity	0.6557	NPC204709
Remote Similarity	0.6508	NPC30126
Remote Similarity	0.6508	NPC474014
Remote Similarity	0.6508	NPC57846
Remote Similarity	0.6486	NPC79367
Remote Similarity	0.6462	NPC471892
Remote Similarity	0.6462	NPC198341
Remote Similarity	0.6462	NPC75435
Remote Similarity	0.6462	NPC142290
Remote Similarity	0.6462	NPC471780
Remote Similarity	0.6462	NPC223386
Remote Similarity	0.6452	NPC216415
Remote Similarity	0.6452	NPC76726
Remote Similarity	0.6452	NPC193593
Remote Similarity	0.6452	NPC476537
Remote Similarity	0.6452	NPC290106
Remote Similarity	0.6452	NPC143809
Remote Similarity	0.6441	NPC272396
Remote Similarity	0.6377	NPC477200
Remote Similarity	0.6364	NPC116377
Remote Similarity	0.6364	NPC101746
Remote Similarity	0.6364	NPC474402
Remote Similarity	0.6364	NPC473952
Remote Similarity	0.6364	NPC69798
Remote Similarity	0.6364	NPC77191
Remote Similarity	0.6308	NPC471419
Remote Similarity	0.6308	NPC163134
Remote Similarity	0.6269	NPC59221
Remote Similarity	0.6267	NPC207657
Remote Similarity	0.625	NPC8087
Remote Similarity	0.625	NPC205141
Remote Similarity	0.625	NPC319034
Remote Similarity	0.625	NPC12231
Remote Similarity	0.625	NPC181516
Remote Similarity	0.625	NPC72324
Remote Similarity	0.625	NPC1748
Remote Similarity	0.625	NPC139131
Remote Similarity	0.625	NPC185538
Remote Similarity	0.625	NPC152759
Remote Similarity	0.625	NPC62507
Remote Similarity	0.625	NPC272998
Remote Similarity	0.625	NPC193062
Remote Similarity	0.625	NPC291158
Remote Similarity	0.625	NPC66124
Remote Similarity	0.6234	NPC320936
Remote Similarity	0.6216	NPC473971
Remote Similarity	0.6216	NPC475363
Remote Similarity	0.6216	NPC473972
Remote Similarity	0.6207	NPC50457
Remote Similarity	0.6176	NPC266242
Remote Similarity	0.6176	NPC254617
Remote Similarity	0.6176	NPC74555
Remote Similarity	0.6176	NPC306763
Remote Similarity	0.6167	NPC277072
Remote Similarity	0.6167	NPC178263
Remote Similarity	0.6154	NPC69669
Remote Similarity	0.6154	NPC471282
Remote Similarity	0.6154	NPC253975
Remote Similarity	0.6154	NPC22774
Remote Similarity	0.6154	NPC192025
Remote Similarity	0.6154	NPC218150
Remote Similarity	0.6154	NPC306462
Remote Similarity	0.6154	NPC31557
Remote Similarity	0.6154	NPC125253
Remote Similarity	0.6154	NPC2432
Remote Similarity	0.6154	NPC150680
Remote Similarity	0.6154	NPC28394
Remote Similarity	0.6143	NPC324638
Remote Similarity	0.6129	NPC65832
Remote Similarity	0.6129	NPC311668
Remote Similarity	0.6129	NPC10262
Remote Similarity	0.6094	NPC328786
Remote Similarity	0.6094	NPC201338
Remote Similarity	0.6094	NPC68974
Remote Similarity	0.6094	NPC474627
Remote Similarity	0.6087	NPC475127
Remote Similarity	0.6087	NPC28348
Remote Similarity	0.6087	NPC474298
Remote Similarity	0.6087	NPC475715
Remote Similarity	0.6087	NPC475808
Remote Similarity	0.6087	NPC473985
Remote Similarity	0.6087	NPC474299
Remote Similarity	0.6087	NPC473419
Remote Similarity	0.6078	NPC74352
Remote Similarity	0.6066	NPC470666
Remote Similarity	0.6042	NPC267243
Remote Similarity	0.6042	NPC126915
Remote Similarity	0.6042	NPC122962
Remote Similarity	0.6042	NPC145217
Remote Similarity	0.6042	NPC84444
Remote Similarity	0.6034	NPC270805
Remote Similarity	0.6034	NPC93888
Remote Similarity	0.6029	NPC184150
Remote Similarity	0.6029	NPC141156
Remote Similarity	0.6027	NPC217095
Remote Similarity	0.6027	NPC264417
Remote Similarity	0.6	NPC103712
Remote Similarity	0.6	NPC115800
Remote Similarity	0.6	NPC291196
Remote Similarity	0.6	NPC163538
Remote Similarity	0.5972	NPC208657
Remote Similarity	0.597	NPC41429
Remote Similarity	0.597	NPC233034
Remote Similarity	0.5942	NPC474469
Remote Similarity	0.5926	NPC470282
Remote Similarity	0.5926	NPC241279
Remote Similarity	0.5915	NPC285014
Remote Similarity	0.5915	NPC299603
Remote Similarity	0.5915	NPC28959
Remote Similarity	0.5915	NPC137554
Remote Similarity	0.5915	NPC255535
Remote Similarity	0.5909	NPC470665
Remote Similarity	0.5893	NPC469781
Remote Similarity	0.5893	NPC62014
Remote Similarity	0.5882	NPC315980
Remote Similarity	0.5882	NPC294883
Remote Similarity	0.5882	NPC12514
Remote Similarity	0.5873	NPC278209
Remote Similarity	0.5857	NPC474812
Remote Similarity	0.5833	NPC24506
Remote Similarity	0.5833	NPC147096
Remote Similarity	0.5833	NPC225783
Remote Similarity	0.5833	NPC185041
Remote Similarity	0.5833	NPC236797
Remote Similarity	0.5833	NPC55274
Remote Similarity	0.5833	NPC141902
Remote Similarity	0.5833	NPC112242
Remote Similarity	0.5833	NPC163556
Remote Similarity	0.5797	NPC129100
Remote Similarity	0.5797	NPC291650
Remote Similarity	0.5797	NPC322801
Remote Similarity	0.5781	NPC190385
Remote Similarity	0.5781	NPC176164
Remote Similarity	0.5781	NPC189301
Remote Similarity	0.5769	NPC277333
Remote Similarity	0.5763	NPC324825
Remote Similarity	0.5763	NPC316231
Remote Similarity	0.5763	NPC112890
Remote Similarity	0.5753	NPC26932
Remote Similarity	0.5753	NPC43219
Remote Similarity	0.5714	NPC318258
Remote Similarity	0.5714	NPC126664
Remote Similarity	0.5714	NPC34291
Remote Similarity	0.5692	NPC254541
Remote Similarity	0.5692	NPC170172
Remote Similarity	0.569	NPC324004
Remote Similarity	0.569	NPC328497
Remote Similarity	0.569	NPC8597
Remote Similarity	0.5679	NPC83839
Remote Similarity	0.5676	NPC288086
Remote Similarity	0.5676	NPC86064
Remote Similarity	0.5667	NPC90904

Drug Structure

NPD3215 OpenBabel08211702562D 25 24 0 0 1 0 0 0 0 0999 V2000 12.9904 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 20 1 0 0 0 0 17 16 1 1 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 15 1 6 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001396
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	301.30
ALogP	-5.7404
MLogP	3.11
XLogP	6.268
HDA	3
HBD	3
Rotatable Bonds	20
TPSA	66.48
RO5 Violation	2