NPASS drugs

Drug Information

Drug ID:	NPD6273
Drug Name:	Estradiol Benzoate
Molecular Formula:	C25H28O3
Canonical SMILES:	O=C(c1ccccc1)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
Standard InCHI:	InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1
Standard InCHIKey:	UYIFTLBWAOGQBI-BZDYCCQFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6273

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	229
0.1-0.2	1120
0.2-0.3	1770
0.3-0.4	3620
0.4-0.5	7663
0.5-0.6	5168
0.6-0.7	7493
0.7-0.8	3753
0.8-0.85	72
0.85-0.9	2
0.9-0.95	0
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	0.8562	NPC44606
High Similarity	0.8562	NPC476191
Intermediate Similarity	0.8497	NPC48671
Intermediate Similarity	0.8493	NPC202260
Intermediate Similarity	0.84	NPC290038
Intermediate Similarity	0.8355	NPC478163
Intermediate Similarity	0.8312	NPC140133
Intermediate Similarity	0.8301	NPC95526
Intermediate Similarity	0.8301	NPC146388
Intermediate Similarity	0.8301	NPC279442

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Drug Structure

NPD6273 OpenBabel08211709092D 29 33 0 0 1 0 0 0 0 0999 V2000 -0.0003 1.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4646 -3.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6186 -4.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4642 -2.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7722 -3.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6178 -2.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 -2.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2326 -1.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8474 -2.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3864 -0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6919 -0.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6933 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8465 0.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3869 -2.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7717 -2.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5407 -2.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2329 -2.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5404 -1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 -0.9765 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8471 -1.4656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8468 0.4886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9253 -2.4415 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 -0.8474 1.4652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9249 -1.4644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0793 -2.9304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8028 1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 16 2 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 18 2 0 0 0 0 10 19 2 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 14 25 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 20 13 1 6 0 0 0 20 21 1 0 0 0 0 21 9 1 1 0 0 0 21 22 1 0 0 0 0 22 25 1 6 0 0 0 23 25 1 6 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 1 1 6 0 0 0 26 29 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	376.20
ALogP	-0.1007
MLogP	3.88
XLogP	8.132
HDA	2
HBD	1
Rotatable Bonds	5
TPSA	46.53
RO5 Violation	1