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:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6050

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	160
0.1-0.2	894
0.2-0.3	3562
0.3-0.4	10210
0.4-0.5	6498
0.5-0.6	5137
0.6-0.7	3381
0.7-0.8	993
0.8-0.85	50
0.85-0.9	4
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	0.9535	NPC305039
High Similarity	0.8602	NPC171395
High Similarity	0.8539	NPC195640
High Similarity	0.8506	NPC321289
High Similarity	0.8506	NPC327969
Intermediate Similarity	0.8478	NPC204341
Intermediate Similarity	0.8427	NPC323765
Intermediate Similarity	0.8409	NPC69279
Intermediate Similarity	0.8409	NPC83569
Intermediate Similarity	0.8351	NPC99411

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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
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