NPASS drugs

Drug Information

Drug ID:	NPD3698
Drug Name:	Stanolone
Molecular Formula:	C19H30O2
Canonical SMILES:	O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C
Standard InCHI:	InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
Standard InCHIKey:	NVKAWKQGWWIWPM-ABEVXSGRSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3698

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	153
0.1-0.2	1732
0.2-0.3	8872
0.3-0.4	9245
0.4-0.5	4205
0.5-0.6	4047
0.6-0.7	2084
0.7-0.8	435
0.8-0.85	77
0.85-0.9	27
0.9-0.95	10
0.95-1	3

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	NPC324607
High Similarity	1.0	NPC321732
High Similarity	0.9552	NPC310766
High Similarity	0.9394	NPC327728
High Similarity	0.9394	NPC6120
High Similarity	0.9394	NPC131892
High Similarity	0.9394	NPC213178
High Similarity	0.913	NPC472854
High Similarity	0.9118	NPC89310
High Similarity	0.9118	NPC320549

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Drug Structure

NPD3698 OpenBabel08211703112D 22 25 0 0 1 0 0 0 0 0999 V2000 2.5145 -0.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6771 -2.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8388 -2.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 -0.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6751 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1899 -1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6763 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3522 -0.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3527 -2.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 -2.4181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1901 -2.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8385 -1.4508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9672 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6765 -0.9667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8383 0.4836 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5148 -1.4503 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 5.0589 -2.9187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8388 1.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5577 2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 18 1 6 0 0 0 13 20 2 0 0 0 0 14 4 1 1 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 6 0 0 0 16 18 1 6 0 0 0 17 19 1 6 0 0 0 17 21 1 0 0 0 0 18 1 1 6 0 0 0 19 2 1 6 0 0 0 21 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC002525
DrugBank	DB02901
ChEMBL	CHEMBL27769
IUPHAR/BPS
PharmaGKB
KEGG Drug	D07456
PubChem CID	10635
ChEBI	16330
CAS Number	521-18-6

Drug Properties

Molecular Weight	290.22
ALogP	0.0179
MLogP	3.33
XLogP	4.498
HDA	2
HBD	1
Rotatable Bonds	3
TPSA	37.3
RO5 Violation	0