NPASS drugs

Drug Information

Drug ID:	NPD4751
Drug Name:
Molecular Formula:	C21H30O3
Canonical SMILES:	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C=C2[C@]1(C)CC[C@@H](C2)O
Standard InCHI:	"InChI=1S/C21H30O3/c1-4-21(24)10-7-16-18-15(6-9-20(16,21)3)19(2)8-5-14(22)11-13(19)12-17(18)23/h1,12,14-18,22-24H,5-11H2,2-3H3/t14-,15-,16-,17-,18+,19-,20-,21-/m0/s1"
Standard InCHIKey:	JJKOQZHWYLMASZ-FJWDNACWSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4751

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	107661
0.1-0.2	97106
0.2-0.3	6090
0.3-0.4	766
0.4-0.5	47
0.5-0.6	65
0.6-0.7	3
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.614	NPC547840
Remote Similarity	0.6071	NPC189972
Remote Similarity	0.6071	NPC492772
Remote Similarity	0.5893	NPC253287
Remote Similarity	0.5893	NPC572509
Remote Similarity	0.5893	NPC584188
Remote Similarity	0.5862	NPC317927
Remote Similarity	0.5862	NPC523960
Remote Similarity	0.5862	NPC533744
Remote Similarity	0.5862	NPC584800
Remote Similarity	0.5862	NPC609005
Remote Similarity	0.5714	NPC81306
Remote Similarity	0.5714	NPC493634
Remote Similarity	0.5714	NPC497456
Remote Similarity	0.5714	NPC593502
Remote Similarity	0.569	NPC310376
Remote Similarity	0.569	NPC524465
Remote Similarity	0.569	NPC545772
Remote Similarity	0.569	NPC547588
Remote Similarity	0.569	NPC562699
Remote Similarity	0.569	NPC573805
Remote Similarity	0.569	NPC574019
Remote Similarity	0.5667	NPC162128
Remote Similarity	0.5667	NPC474634
Remote Similarity	0.5614	NPC323693
Remote Similarity	0.5614	NPC176124
Remote Similarity	0.5593	NPC128003
Remote Similarity	0.5593	NPC234193
Remote Similarity	0.5593	NPC150430
Remote Similarity	0.5593	NPC492348
Remote Similarity	0.5593	NPC550651
Remote Similarity	0.5593	NPC556445
Remote Similarity	0.5574	NPC152808
Remote Similarity	0.5517	NPC24471
Remote Similarity	0.5517	NPC109546
Remote Similarity	0.5517	NPC126870
Remote Similarity	0.5517	NPC128296
Remote Similarity	0.5517	NPC47982
Remote Similarity	0.5517	NPC219553
Remote Similarity	0.5517	NPC492674
Remote Similarity	0.5517	NPC500224
Remote Similarity	0.5517	NPC504101
Remote Similarity	0.5517	NPC525813
Remote Similarity	0.5517	NPC566135
Remote Similarity	0.5517	NPC597653
Remote Similarity	0.5517	NPC609185
Remote Similarity	0.5484	NPC293287
Remote Similarity	0.5424	NPC84694
Remote Similarity	0.5424	NPC28862
Remote Similarity	0.5424	NPC143182
Remote Similarity	0.5424	NPC23077
Remote Similarity	0.5424	NPC199931
Remote Similarity	0.5424	NPC326623
Remote Similarity	0.5424	NPC494702
Remote Similarity	0.5424	NPC609126
Remote Similarity	0.5424	NPC529975
Remote Similarity	0.5424	NPC542661
Remote Similarity	0.5424	NPC562272
Remote Similarity	0.5424	NPC573017
Remote Similarity	0.5333	NPC122342
Remote Similarity	0.5333	NPC505894
Remote Similarity	0.5333	NPC570170
Remote Similarity	0.5323	NPC522315
Remote Similarity	0.5312	NPC577044
Remote Similarity	0.5246	NPC329160
Remote Similarity	0.5246	NPC492718
Remote Similarity	0.5246	NPC526413
Remote Similarity	0.5079	NPC550535

Drug Structure

NPD4751 OpenBabel08211705272D 27 30 0 0 1 0 0 0 0 0999 V2000 -0.7237 1.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3752 -0.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8436 0.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0618 -1.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 -0.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8421 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2185 -1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8424 -0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2190 -3.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5322 -3.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3758 -2.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0620 -2.9206 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5316 -1.4600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8441 -1.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6883 -2.9216 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6880 -1.9474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3755 -1.9469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8439 -0.4869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9055 -3.4072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 -3.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8430 0.4864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3921 -2.5638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 -4.3832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7685 0.1853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 3 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 14 22 1 6 0 0 0 15 18 1 0 0 0 0 15 19 1 6 0 0 0 16 18 1 0 0 0 0 16 20 1 6 0 0 0 17 18 1 0 0 0 0 17 23 1 6 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001659
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	16739648
ChEBI
CAS Number

Drug Properties

Molecular Weight	330.22
ALogP	0.1062
MLogP	3.44
XLogP	2.055
HDA	3
HBD	3
Rotatable Bonds	5
TPSA	60.69
RO5 Violation	0