NPASS drugs

Drug Information

Drug ID:	NPD5736
Drug Name:	Estradiol Valerate
Molecular Formula:	C23H32O3
Canonical SMILES:	CCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O
Standard InCHI:	InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19-,20+,21+,23+/m1/s1
Standard InCHIKey:	RSEPBGGWRJCQGY-RBRWEJTLSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD5736

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	173
0.1-0.2	885
0.2-0.3	1515
0.3-0.4	3089
0.4-0.5	7035
0.5-0.6	8471
0.6-0.7	8231
0.7-0.8	1355
0.8-0.85	102
0.85-0.9	32
0.9-0.95	2
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	0.9008	NPC48342
High Similarity	0.9008	NPC164649
High Similarity	0.8934	NPC42657
High Similarity	0.8898	NPC30491
High Similarity	0.8898	NPC262936
High Similarity	0.8862	NPC190501
High Similarity	0.8862	NPC318552
High Similarity	0.8819	NPC269598
High Similarity	0.88	NPC478058
High Similarity	0.879	NPC328504

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Drug Structure

NPD5736 OpenBabel08211708292D 27 30 0 0 1 0 0 0 0 0999 V2000 -4.6587 2.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7054 2.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0538 2.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1005 2.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 -2.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2233 -1.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8455 -2.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3789 -0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6882 -0.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6884 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6896 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 0.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3795 -2.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5351 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2236 -2.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5349 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6899 -0.9744 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8452 -1.4624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9749 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8450 0.4875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7988 1.6640 0.0000 C 0 0 0 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 5.0681 -2.9240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 0.9394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8455 1.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9123 -2.4361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 16 2 0 0 0 0 9 17 2 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 18 12 1 6 0 0 0 18 19 1 0 0 0 0 19 8 1 1 0 0 0 19 20 1 0 0 0 0 20 23 1 6 0 0 0 21 23 1 6 0 0 0 21 26 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 2 1 6 0 0 0 24 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS	7655
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	356.24
ALogP	-0.5906
MLogP	3.66
XLogP	6.777
HDA	2
HBD	1
Rotatable Bonds	8
TPSA	46.53
RO5 Violation	1