NPASS drugs

Drug Information

Drug ID:	NPD5694
Drug Name:	Megestrol acetate
Molecular Formula:	C23H30O4
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
Standard InCHI:	InChI=1S/C23H30O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h5-6,13,18-20H,7-12H2,1-4H3/t18-,19+,20+,21+,22+,23+/m1/s1
Standard InCHIKey:	URXWVWVPMJSAJD-KOORYGTMSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD5694

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	158
0.1-0.2	851
0.2-0.3	3393
0.3-0.4	9873
0.4-0.5	7160
0.5-0.6	5340
0.6-0.7	3230
0.7-0.8	851
0.8-0.85	32
0.85-0.9	1
0.9-0.95	1
0.95-1	0

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	0.931	NPC305039
High Similarity	0.8602	NPC171395
Intermediate Similarity	0.8478	NPC204341
Intermediate Similarity	0.8427	NPC323765
Intermediate Similarity	0.8333	NPC195640
Intermediate Similarity	0.8315	NPC144258
Intermediate Similarity	0.8298	NPC56525
Intermediate Similarity	0.8295	NPC321289
Intermediate Similarity	0.8295	NPC327969
Intermediate Similarity	0.8265	NPC271266

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Drug Structure

NPD5694 OpenBabel08211708292D 27 30 0 0 1 0 0 0 0 0999 V2000 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 3.3719 -0.9364 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 2.5297 -3.4052 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 5.0569 -1.9445 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 4.2144 -1.4581 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 4.2150 -3.4047 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 3.3725 -2.9183 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 1.6864 -1.9455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5292 -1.4586 0.0000 C 0 0 1 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 3.3722 -1.9450 0.0000 C 0 0 2 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 14 1 0 0 0 0 2 15 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 16 2 0 0 0 0 13 17 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 21 1 0 0 0 0 17 26 2 0 0 0 0 18 6 1 1 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 6 0 0 0 20 22 1 6 0 0 0 21 3 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	DAP000861
DrugBank	DB00351
ChEMBL	CHEMBL1201139
IUPHAR/BPS
PharmaGKB	PA450351
KEGG Drug	D00952
PubChem CID
ChEBI	6723
CAS Number	595-33-5

Drug Properties

Molecular Weight	370.21
ALogP	1.1174
MLogP	3.55
XLogP	3.657
HDA	4
HBD	0
Rotatable Bonds	7
TPSA	60.44
RO5 Violation	0