NPASS drugs

Drug Information

Drug ID:	NPD3702
Drug Name:	Oxandrolone
Molecular Formula:	C19H30O3
Canonical SMILES:	O=C1OC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C
Standard InCHI:	InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1
Standard InCHIKey:	QSLJIVKCVHQPLV-PEMPUTJUSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3702

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	160
0.1-0.2	1669
0.2-0.3	7520
0.3-0.4	9898
0.4-0.5	3917
0.5-0.6	4957
0.6-0.7	2337
0.7-0.8	379
0.8-0.85	42
0.85-0.9	10
0.9-0.95	1
0.95-1	0

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	0.9178	NPC474404
High Similarity	0.8816	NPC472853
High Similarity	0.88	NPC199965
High Similarity	0.88	NPC476732
High Similarity	0.875	NPC469940
High Similarity	0.875	NPC478227
High Similarity	0.8667	NPC180199
High Similarity	0.8667	NPC477919
High Similarity	0.8611	NPC477929
High Similarity	0.859	NPC477935

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Drug Structure

NPD3702 OpenBabel08211703112D 23 26 0 0 1 0 0 0 0 0999 V2000 3.3524 -0.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8379 0.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 -3.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6769 -2.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5142 -0.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 -1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6761 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8367 -0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1905 -3.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 -1.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 -2.9014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6766 -1.9342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5145 -1.4502 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8384 -1.4506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0279 -2.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3527 -1.9337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8382 -0.4836 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 5.8965 -3.4019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8373 0.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0276 -1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7565 0.1841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 18 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 17 1 6 0 0 0 13 5 1 1 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 6 0 0 0 15 18 1 6 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 1 1 6 0 0 0 18 19 1 1 0 0 0 19 3 1 1 0 0 0 19 21 1 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000905
DrugBank	DB00621
ChEMBL	CHEMBL1200436
IUPHAR/BPS	7092
PharmaGKB	PA164749395
KEGG Drug	D00462
PubChem CID	5878
ChEBI	7820
CAS Number	53-39-4

Drug Properties

Molecular Weight	306.22
ALogP	0.8536
MLogP	3.22
XLogP	4.15
HDA	3
HBD	1
Rotatable Bonds	4
TPSA	46.53
RO5 Violation	0