NPASS drugs

Drug Information

Drug ID:	NPD3617
Drug Name:	Formestane
Molecular Formula:	C19H26O3
Canonical SMILES:	O=C1CC[C@]2(C(=C1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
Standard InCHI:	"InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,22H,3-10H2,1-2H3/t11-,12-,13-,18+,19-/m0/s1"
Standard InCHIKey:	OSVMTWJCGUFAOD-KZQROQTASA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3617

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	89484
0.1-0.2	112977
0.2-0.3	9022
0.3-0.4	200
0.4-0.5	46
0.5-0.6	7
0.6-0.7	0
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	0.58	NPC139397
Remote Similarity	0.58	NPC13033
Remote Similarity	0.58	NPC329007
Remote Similarity	0.58	NPC509711
Remote Similarity	0.58	NPC605268
Remote Similarity	0.5091	NPC319899
Remote Similarity	0.5091	NPC608791

Drug Structure

NPD3617 OpenBabel08211703112D 23 26 0 0 1 0 0 0 0 0999 V2000 2.5141 -0.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8387 -2.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 -2.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6746 -0.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1892 -1.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8379 0.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3517 -0.9661 0.0000 C 0 0 0 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 0.0003 -0.9670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6763 -0.9665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5147 -2.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1895 -2.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 0.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3522 -2.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5144 -1.4501 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 5.0581 -2.9182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8387 1.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3528 -3.8684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 -4.3514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 16 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 15 1 0 0 0 0 9 19 1 0 0 0 0 10 18 1 0 0 0 0 11 3 1 1 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 19 1 6 0 0 0 13 18 1 6 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 20 2 0 0 0 0 16 19 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 18 1 1 6 0 0 0 19 2 1 6 0 0 0 22 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004204
DrugBank	DB08905
ChEMBL	CHEMBL132530
IUPHAR/BPS
PharmaGKB
KEGG Drug	D07260
PubChem CID	11273
ChEBI	75172
CAS Number	566-48-3

Drug Properties

Molecular Weight	302.19
ALogP	0.3748
MLogP	3.22
XLogP	2.954
HDA	3
HBD	1
Rotatable Bonds	3
TPSA	54.37
RO5 Violation	0