NPASS drugs

Drug Information

Drug ID:	NPD3092
Drug Name:	Estriol
Molecular Formula:	C18H24O3
Canonical SMILES:	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C
Standard InCHI:	InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1
Standard InCHIKey:	PROQIPRRNZUXQM-ZXXIGWHRSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3092

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	223
0.1-0.2	1009
0.2-0.3	1880
0.3-0.4	4563
0.4-0.5	7835
0.5-0.6	8475
0.6-0.7	5626
0.7-0.8	1163
0.8-0.85	75
0.85-0.9	32
0.9-0.95	4
0.95-1	5

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	1.0	NPC77569
High Similarity	1.0	NPC142198
High Similarity	0.9649	NPC48342
High Similarity	0.9649	NPC164649
High Similarity	0.9569	NPC328504
High Similarity	0.9487	NPC475166
High Similarity	0.9407	NPC321402
High Similarity	0.9153	NPC68339
High Similarity	0.9035	NPC322753
High Similarity	0.8974	NPC247858

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Drug Structure

NPD3092 OpenBabel08211702562D 24 27 0 0 1 0 0 0 0 0999 V2000 -0.0003 1.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6857 -2.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2114 -1.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 -2.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3694 -0.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 0.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3699 -2.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6834 -0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5280 -2.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2116 -2.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5277 -1.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6851 -0.9716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8428 -1.4582 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6837 -0.0005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8426 0.4861 0.0000 C 0 0 1 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 5.0538 -2.9157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5255 0.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8431 1.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6249 -2.1289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0962 -0.3016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7311 1.8525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 11 2 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 13 6 1 6 0 0 0 13 14 1 0 0 0 0 14 4 1 1 0 0 0 14 15 1 0 0 0 0 15 18 1 6 0 0 0 16 17 1 0 0 0 0 16 20 1 1 0 0 0 17 18 1 6 0 0 0 17 21 1 0 0 0 0 18 1 1 6 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006272; DAP001019
DrugBank	DB04573
ChEMBL	CHEMBL193482
IUPHAR/BPS	2821
PharmaGKB	PA164769104
KEGG Drug	D00185
PubChem CID	5756
ChEBI	27974
CAS Number	50-27-1

Drug Properties

Molecular Weight	288.17
ALogP	-0.6926
MLogP	3.11
XLogP	4.045
HDA	2
HBD	3
Rotatable Bonds	4
TPSA	60.69
RO5 Violation	0