NPASS drugs

Drug Information

Drug ID:	NPD4243
Drug Name:	Ethylestrenol
Molecular Formula:	C20H32O
Canonical SMILES:	CC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CCCC[C@H]12
Standard InCHI:	InChI=1S/C20H32O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h6,15-18,21H,3-5,7-13H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1
Standard InCHIKey:	AOXRBFRFYPMWLR-XGXHKTLJSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD4243

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	89
0.1-0.2	1071
0.2-0.3	6166
0.3-0.4	11346
0.4-0.5	4763
0.5-0.6	4062
0.6-0.7	2537
0.7-0.8	705
0.8-0.85	116
0.85-0.9	34
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	0.9552	NPC475728
High Similarity	0.8904	NPC477514
High Similarity	0.8904	NPC477522
High Similarity	0.8784	NPC1319
High Similarity	0.8767	NPC318495
High Similarity	0.8767	NPC198968
High Similarity	0.8767	NPC155986
High Similarity	0.875	NPC257347
High Similarity	0.875	NPC162742
High Similarity	0.875	NPC141071

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Drug Structure

NPD4243 OpenBabel08211704332D 22 25 0 0 1 0 0 0 0 0999 V2000 -0.7210 1.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8404 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0430 -2.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0427 -1.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2032 -3.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2026 -1.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5226 -3.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6819 -2.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5218 -0.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 -1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8392 -0.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3631 -2.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3628 -1.9396 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5221 -1.4545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6817 -1.9400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8410 -1.4550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8407 -0.4850 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 -0.8398 0.4845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7618 0.1846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 19 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 14 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 15 7 1 1 0 0 0 15 16 1 0 0 0 0 16 10 1 6 0 0 0 16 17 1 0 0 0 0 17 9 1 1 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 19 20 1 1 0 0 0 20 3 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB01493
ChEMBL	CHEMBL1200623
IUPHAR/BPS	6948
PharmaGKB	PA449539
KEGG Drug
PubChem CID
ChEBI	31578
CAS Number	965-90-2

Drug Properties

Molecular Weight	288.25
ALogP	0.2521
MLogP	3.55
XLogP	6.09
HDA	1
HBD	1
Rotatable Bonds	4
TPSA	20.23
RO5 Violation	1