NPASS drugs

Drug Information

Drug ID:	NPD6098
Drug Name:	Anagestone Acetate
Molecular Formula:	C24H36O3
Canonical SMILES:	CC(=O)O[C@@]1(CCC2[C@]1(C)CC[C@H]1[C@H]2C[C@@H](C2=CCCC[C@]12C)C)C(=O)C
Standard InCHI:	InChI=1S/C24H36O3/c1-15-14-18-20(22(4)11-7-6-8-19(15)22)9-12-23(5)21(18)10-13-24(23,16(2)25)27-17(3)26/h8,15,18,20-21H,6-7,9-14H2,1-5H3/t15-,18+,20-,21?,22-,23-,24-/m0/s1
Standard InCHIKey:	KDLNOQQQEBKBQM-HDFGVWRLSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6098

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	147
0.1-0.2	979
0.2-0.3	4092
0.3-0.4	11355
0.4-0.5	5062
0.5-0.6	4454
0.6-0.7	3670
0.7-0.8	1061
0.8-0.85	61
0.85-0.9	8
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	0.9639	NPC305039
High Similarity	0.8837	NPC28227
High Similarity	0.8824	NPC195640
High Similarity	0.8706	NPC470223
High Similarity	0.8706	NPC323765
High Similarity	0.8675	NPC147066
High Similarity	0.8588	NPC144258
High Similarity	0.8556	NPC472224
High Similarity	0.8556	NPC472223
Intermediate Similarity	0.8471	NPC477852

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Drug Structure

NPD6098 OpenBabel08211708292D 27 30 0 0 1 0 0 0 0 0999 V2000 2.5296 -4.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 1.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4892 0.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3714 -0.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 0.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0564 -2.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0561 -1.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2144 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5285 -0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 -1.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2138 -1.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8415 -0.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6864 -2.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5294 -3.4047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 0.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7665 0.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6861 -1.9452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3720 -2.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5288 -1.4584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8432 -1.4589 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3717 -1.9447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8429 -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 -0.7229 1.6224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9684 -0.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 0.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 19 2 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 10 13 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 24 1 0 0 0 0 14 15 1 0 0 0 0 15 1 1 1 0 0 0 15 19 1 0 0 0 0 16 25 2 0 0 0 0 17 26 2 0 0 0 0 17 27 1 0 0 0 0 18 14 1 1 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 22 1 6 0 0 0 21 23 1 0 0 0 0 22 4 1 6 0 0 0 23 24 1 1 0 0 0 24 16 1 6 0 0 0 24 27 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	372.27
ALogP	0.8769
MLogP	3.77
XLogP	6.371
HDA	3
HBD	0
Rotatable Bonds	8
TPSA	43.37
RO5 Violation	1