NPASS drugs

Drug Information

Drug ID:	NPD6673
Drug Name:	Gestonorone Caproate
Molecular Formula:	C26H38O4
Canonical SMILES:	CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)C(=O)C
Standard InCHI:	"InChI=1S/C26H38O4/c1-4-5-6-7-24(29)30-26(17(2)27)15-13-23-22-10-8-18-16-19(28)9-11-20(18)21(22)12-14-25(23,26)3/h16,20-23H,4-15H2,1-3H3/t20-,21+,22+,23-,25-,26-/m0/s1"
Standard InCHIKey:	XURCMZMFZXXQDJ-UKNJCJGYSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6673

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	80038
0.1-0.2	124661
0.2-0.3	6846
0.3-0.4	183
0.4-0.5	7
0.5-0.6	2
0.6-0.7	1
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	0.7333	NPC305039
Intermediate Similarity	0.7333	NPC612001
Remote Similarity	0.6	NPC612035
Remote Similarity	0.5079	NPC321187
Remote Similarity	0.5079	NPC599870

Drug Structure

NPD6673 OpenBabel08211710072D 30 33 0 0 1 0 0 0 0 0999 V2000 -4.7597 -1.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9277 1.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5571 -0.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6292 -0.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4266 0.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4986 0.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5389 -3.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0753 -1.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6928 -2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2298 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -1.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8447 -0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2303 -3.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3848 -2.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0756 -2.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3845 -1.9521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5384 -1.4639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6925 -1.9526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8464 -1.4644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7732 0.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8461 -0.4882 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 -0.7256 1.6286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9485 -3.4319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9758 -0.7687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 0.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 17 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 27 2 0 0 0 0 18 20 1 0 0 0 0 19 28 2 0 0 0 0 20 11 1 1 0 0 0 20 21 1 0 0 0 0 21 12 1 6 0 0 0 21 22 1 0 0 0 0 22 10 1 1 0 0 0 22 23 1 0 0 0 0 23 25 1 6 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 26 1 1 0 0 0 26 17 1 6 0 0 0 26 30 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	414.28
ALogP	-0.4771
MLogP	3.88
XLogP	5.323
HDA	4
HBD	0
Rotatable Bonds	10
TPSA	60.44
RO5 Violation	1