NPASS drugs

Drug Information

Drug ID:	NPD5692
Drug Name:	Nomegestrol Acetate
Molecular Formula:	C23H30O4
Canonical SMILES:	CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=C(C2=CC(=O)CC[C@H]12)C)C(=O)C
Standard InCHI:	"InChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3/t17-,18-,20-,21+,22+,23+/m1/s1"
Standard InCHIKey:	IIVBFTNIGYRNQY-YQLZSBIMSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5692

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	86121
0.1-0.2	121338
0.2-0.3	4256
0.3-0.4	21
0.4-0.5	2
0.5-0.6	2
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	0.5238	NPC317959
Remote Similarity	0.5238	NPC600298

Drug Structure

NPD5692 OpenBabel08211708292D 27 30 0 0 1 0 0 0 0 0999 V2000 2.5300 -4.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 1.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4895 0.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8428 0.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0569 -1.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2144 -1.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5289 -0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 -1.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6858 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8416 -0.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6867 -2.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2150 -3.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 -3.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7668 0.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0572 -2.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3722 -1.9450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5292 -1.4586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3725 -2.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6864 -1.9455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8433 -1.4591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8431 -0.4864 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 -0.7230 1.6227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9686 -0.7659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9271 -3.4196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8422 0.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 13 2 0 0 0 0 12 16 1 0 0 0 0 12 19 2 0 0 0 0 13 19 1 0 0 0 0 14 24 2 0 0 0 0 15 25 2 0 0 0 0 15 27 1 0 0 0 0 16 26 2 0 0 0 0 17 6 1 1 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 7 1 6 0 0 0 18 20 1 0 0 0 0 20 11 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 6 0 0 0 22 23 1 1 0 0 0 23 14 1 6 0 0 0 23 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001526
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	91668
ChEBI
CAS Number

Drug Properties

Molecular Weight	370.21
ALogP	1.1787
MLogP	3.55
XLogP	3.637
HDA	4
HBD	0
Rotatable Bonds	7
TPSA	60.44
RO5 Violation	0