NPASS drugs

Drug Information

Drug ID:	NPD3665
Drug Name:	7a-methyl-19-nortestosterone
Molecular Formula:	C19H28O2
Canonical SMILES:	O=C1CCC2C(=C1)C[C@H](C1C2CCC2(C1CCC2O)C)C
Standard InCHI:	"InChI=1S/C19H28O2/c1-11-9-12-10-13(20)3-4-14(12)15-7-8-19(2)16(18(11)15)5-6-17(19)21/h10-11,14-18,21H,3-9H2,1-2H3/t11-,14?,15?,16?,17?,18?,19?/m1/s1"
Standard InCHIKey:	YSGQGNQWBLYHPE-BRIGUCEYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3665

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	65016
0.1-0.2	133117
0.2-0.3	13268
0.3-0.4	319
0.4-0.5	11
0.5-0.6	7
0.6-0.7	0
0.7-0.8	2
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
Intermediate Similarity	0.7255	NPC321187
Intermediate Similarity	0.7255	NPC599870
Remote Similarity	0.5714	NPC227064
Remote Similarity	0.5714	NPC329043
Remote Similarity	0.5714	NPC58841
Remote Similarity	0.5714	NPC161423
Remote Similarity	0.5714	NPC612051
Remote Similarity	0.5517	NPC328731
Remote Similarity	0.5263	NPC325293

Drug Structure

NPD3665 OpenBabel08211703112D 22 25 0 0 1 0 0 0 0 0999 V2000 -0.0296 -2.9202 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 4.1899 -1.4498 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 -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 1.6763 0.0005 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 1.6771 -2.9022 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 0.8388 -2.4185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5151 -2.4181 0.0000 C 0 0 0 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 2.5148 -1.4503 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6765 -0.9667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0003 -0.9672 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8383 0.4836 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8385 -1.4508 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 3 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 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 1 1 1 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 13 20 2 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB05830
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	288.21
ALogP	0.2848
MLogP	3.33
XLogP	3.731
HDA	2
HBD	1
Rotatable Bonds	3
TPSA	37.3
RO5 Violation	0