NPASS drugs

Drug Information

Drug ID:	NPD3764
Drug Name:	Phenolphthalein
Molecular Formula:	C20H14O4
Canonical SMILES:	Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O
Standard InCHI:	InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H
Standard InCHIKey:	KJFMBFZCATUALV-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3764

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	226
0.1-0.2	1119
0.2-0.3	1758
0.3-0.4	4477
0.4-0.5	8335
0.5-0.6	3437
0.6-0.7	6945
0.7-0.8	4523
0.8-0.85	69
0.85-0.9	1
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	0.8561	NPC214246
Intermediate Similarity	0.8417	NPC290664
Intermediate Similarity	0.8392	NPC119767
Intermediate Similarity	0.8357	NPC91546
Intermediate Similarity	0.8346	NPC2596
Intermediate Similarity	0.8333	NPC301915
Intermediate Similarity	0.8333	NPC128249
Intermediate Similarity	0.8333	NPC261292
Intermediate Similarity	0.8322	NPC147250
Intermediate Similarity	0.8296	NPC318799

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Drug Structure

NPD3764 OpenBabel08211704332D 26 29 0 0 0 0 0 0 0 0999 V2000 -3.1933 0.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9923 1.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4749 -0.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0729 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2811 2.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1183 1.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 2.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 2.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1183 3.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9555 1.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 3.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 3.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2811 1.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3932 1.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9555 2.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3932 3.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5555 -0.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3545 0.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 -0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3932 0.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7926 3.2998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3932 4.7498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6173 -1.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6298 2.8164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 5.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 9 1 0 0 0 0 5 13 2 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 14 2 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 20 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015716
DrugBank	DB04824
ChEMBL	CHEMBL63857
IUPHAR/BPS
PharmaGKB	PA450915
KEGG Drug	D05456
PubChem CID
ChEBI	34914
CAS Number	77-09-8

Drug Properties

Molecular Weight	318.09
ALogP	-1.2966
MLogP	3.22
XLogP	4.91
HDA	2
HBD	2
Rotatable Bonds	4
TPSA	66.76
RO5 Violation	0