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:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6673

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	156
0.1-0.2	948
0.2-0.3	3925
0.3-0.4	10312
0.4-0.5	5791
0.5-0.6	4625
0.6-0.7	3793
0.7-0.8	1261
0.8-0.85	71
0.85-0.9	7
0.9-0.95	0
0.95-1	1

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	NPC305039
High Similarity	0.8953	NPC195640
High Similarity	0.8837	NPC323765
High Similarity	0.8721	NPC144258
High Similarity	0.8636	NPC136948
High Similarity	0.8632	NPC308351
High Similarity	0.8632	NPC271266
High Similarity	0.8539	NPC28227
Intermediate Similarity	0.8488	NPC320514
Intermediate Similarity	0.8488	NPC193347

Showing 1 to 10 of 200 entries

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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
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