NPASS drugs

Drug Information

Drug ID:	NPD111
Drug Name:	Cresol
Molecular Formula:	3C7H8O
Canonical SMILES:	Cc1ccccc1O.Cc1cccc(c1)O.Cc1ccc(cc1)O
Standard InCHI:	InChI=1S/3C7H8O/c1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8/h3*2-5,8H,1H3
Standard InCHIKey:	QTWJRLJHJPIABL-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD111

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	138
0.1-0.2	1703
0.2-0.3	4805
0.3-0.4	9082
0.4-0.5	4703
0.5-0.6	6928
0.6-0.7	2687
0.7-0.8	644
0.8-0.85	119
0.85-0.9	48
0.9-0.95	24
0.95-1	9

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	NPC124436
High Similarity	0.9875	NPC248817
High Similarity	0.9753	NPC197783
High Similarity	0.975	NPC265146
High Similarity	0.9634	NPC23167
High Similarity	0.9634	NPC184169
High Similarity	0.963	NPC175313
High Similarity	0.9518	NPC113460
High Similarity	0.9518	NPC25493
High Similarity	0.9405	NPC123273

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Drug Structure

NPD111 OpenBabel08201723032D 27 27 0 0 0 0 0 0 0 0999 V2000 1.3660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 25 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 26 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 27 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	108.06
ALogP	0.1817
MLogP	2.12
XLogP	2.367
HDA	0
HBD	1
Rotatable Bonds	2
TPSA	20.23
RO5 Violation	0