NPASS drugs

Drug Information

Drug ID:	NPD6050
Drug Name:	Megestrol Acetate
Molecular Formula:	C24H32O4
Canonical SMILES:	O=C1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C)C
Standard InCHI:	"InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1"
Standard InCHIKey:	RQZAXGRLVPAYTJ-GQFGMJRRSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6050

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	85893
0.1-0.2	119969
0.2-0.3	5623
0.3-0.4	251
0.4-0.5	0
0.5-0.6	2
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	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	0.6102	NPC317959
Remote Similarity	0.6102	NPC600298
Remote Similarity	0.5152	NPC305039
Remote Similarity	0.5152	NPC612001

Drug Structure

NPD6050 OpenBabel08211708292D 28 31 0 0 1 0 0 0 0 0999 V2000 2.5293 -4.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 1.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4888 0.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3710 -0.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8425 0.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0554 -1.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5282 -0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8411 -1.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2132 -1.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6854 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 -0.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6862 -2.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2138 -3.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7663 0.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0557 -2.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6859 -1.9449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5285 -1.4582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8431 -1.4587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3715 -2.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3713 -1.9445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8428 -0.4863 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 -0.7228 1.6222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9681 -0.7657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9256 -3.4187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8419 0.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 14 2 0 0 0 0 13 17 1 0 0 0 0 13 21 2 0 0 0 0 14 21 1 0 0 0 0 15 25 2 0 0 0 0 16 26 2 0 0 0 0 16 28 1 0 0 0 0 17 27 2 0 0 0 0 18 12 1 1 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 6 0 0 0 20 23 1 6 0 0 0 21 22 1 0 0 0 0 22 4 1 6 0 0 0 23 24 1 1 0 0 0 24 15 1 6 0 0 0 24 28 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	384.23
ALogP	1.5638
MLogP	3.66
XLogP	4.049
HDA	4
HBD	0
Rotatable Bonds	8
TPSA	60.44
RO5 Violation	0