NPASS drugs

Drug Information

Drug ID:	NPD6904
Drug Name:	Hydroxyprogesterone Caproate
Molecular Formula:	C27H40O4
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@]12C)C(=O)C
Standard InCHI:	"InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1"
Standard InCHIKey:	DOMWKUIIPQCAJU-LJHIYBGHSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6904

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	82364
0.1-0.2	120478
0.2-0.3	8409
0.3-0.4	335
0.4-0.5	94
0.5-0.6	40
0.6-0.7	2
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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
High Similarity	1.0	NPC305039
High Similarity	1.0	NPC612001
Remote Similarity	0.6	NPC291149
Remote Similarity	0.6	NPC611589
Remote Similarity	0.5968	NPC317959
Remote Similarity	0.5968	NPC600298
Remote Similarity	0.5484	NPC189406
Remote Similarity	0.5484	NPC35734
Remote Similarity	0.5484	NPC572740
Remote Similarity	0.5424	NPC551622
Remote Similarity	0.5333	NPC218423
Remote Similarity	0.5333	NPC599817
Remote Similarity	0.5333	NPC133072
Remote Similarity	0.5333	NPC321874
Remote Similarity	0.5333	NPC509815
Remote Similarity	0.5333	NPC527452
Remote Similarity	0.5333	NPC532471
Remote Similarity	0.5333	NPC601662
Remote Similarity	0.5323	NPC214043
Remote Similarity	0.5323	NPC85774
Remote Similarity	0.5323	NPC282593
Remote Similarity	0.5323	NPC57089
Remote Similarity	0.5323	NPC505908
Remote Similarity	0.5323	NPC546200
Remote Similarity	0.5312	NPC323765
Remote Similarity	0.5246	NPC319002
Remote Similarity	0.5246	NPC67806
Remote Similarity	0.5246	NPC491765
Remote Similarity	0.5238	NPC159577
Remote Similarity	0.5167	NPC139397
Remote Similarity	0.5167	NPC13033
Remote Similarity	0.5167	NPC329007
Remote Similarity	0.5167	NPC509711
Remote Similarity	0.5167	NPC605268
Remote Similarity	0.5161	NPC12588
Remote Similarity	0.5161	NPC518609
Remote Similarity	0.5161	NPC560698
Remote Similarity	0.5156	NPC571406
Remote Similarity	0.5079	NPC227064
Remote Similarity	0.5079	NPC329043
Remote Similarity	0.5079	NPC58841
Remote Similarity	0.5079	NPC161423
Remote Similarity	0.5079	NPC612051
Remote Similarity	0.5077	NPC566459

Drug Structure

NPD6904 OpenBabel08211710072D 31 34 0 0 1 0 0 0 0 0999 V2000 -4.7580 -1.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9274 1.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3830 -0.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8455 0.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5555 -0.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 -0.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4253 0.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4977 0.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5380 -3.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 -2.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0734 -1.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8441 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2282 -1.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6913 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -0.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2288 -3.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 -2.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0737 -2.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6919 -1.9518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5374 -1.4634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8461 -1.4639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7726 0.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3833 -1.9514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8458 -0.4880 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 -0.7254 1.6280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9465 -3.4307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9751 -0.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 18 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 16 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 27 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 28 2 0 0 0 0 19 25 1 0 0 0 0 20 29 2 0 0 0 0 21 10 1 1 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 25 1 6 0 0 0 23 26 1 6 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 3 1 6 0 0 0 26 27 1 1 0 0 0 27 18 1 6 0 0 0 27 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001656
DrugBank	DB06789
ChEMBL	CHEMBL1200848
IUPHAR/BPS
PharmaGKB
KEGG Drug	D00949
PubChem CID	169870
ChEBI	5812
CAS Number	630-56-8

Drug Properties

Molecular Weight	428.29
ALogP	-0.092
MLogP	3.99
XLogP	5.735
HDA	4
HBD	0
Rotatable Bonds	11
TPSA	60.44
RO5 Violation	1