NPASS drugs

Drug Information

Drug ID:	NPD3091
Drug Name:	17Beta
Molecular Formula:	C18H24O2
Canonical SMILES:	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
Standard InCHI:	InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
Standard InCHIKey:	VOXZDWNPVJITMN-ZBRFXRBCSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3091

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	202
0.1-0.2	1106
0.2-0.3	1733
0.3-0.4	4669
0.4-0.5	7877
0.5-0.6	8694
0.6-0.7	5363
0.7-0.8	1078
0.8-0.85	114
0.85-0.9	26
0.9-0.95	23
0.95-1	5

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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC48342
High Similarity	1.0	NPC164649
High Similarity	0.9735	NPC328504
High Similarity	0.9649	NPC77569
High Similarity	0.9649	NPC142198
High Similarity	0.9397	NPC321402
High Similarity	0.9364	NPC322753
High Similarity	0.9304	NPC68339
High Similarity	0.9292	NPC474358
High Similarity	0.9292	NPC247858

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Drug Structure

NPD3091 OpenBabel08211702562D 22 25 0 0 1 0 0 0 0 0999 V2000 -0.0003 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6819 -2.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2018 -1.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8412 -2.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3618 -0.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6796 -0.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6799 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6810 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8404 0.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3623 -2.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5223 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2021 -2.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 -1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6813 -0.9694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8409 -1.4549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8407 0.4850 0.0000 C 0 0 1 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 5.0424 -2.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 1.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5271 -2.0689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5621 2.1028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 12 2 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 14 8 1 6 0 0 0 14 15 1 0 0 0 0 15 4 1 1 0 0 0 15 16 1 0 0 0 0 16 18 1 6 0 0 0 17 18 1 6 0 0 0 17 20 1 0 0 0 0 18 1 1 6 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000854
DrugBank	DB00783
ChEMBL	CHEMBL135
IUPHAR/BPS	1013
PharmaGKB	PA449503
KEGG Drug	D00105
PubChem CID	5757
ChEBI	16469
CAS Number	50-28-2

Drug Properties

Molecular Weight	272.18
ALogP	-0.4699
MLogP	3.22
XLogP	4.646
HDA	1
HBD	2
Rotatable Bonds	3
TPSA	40.46
RO5 Violation	0