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:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD111

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	151154
0.1-0.2	54147
0.2-0.3	6052
0.3-0.4	358
0.4-0.5	26
0.5-0.6	0
0.6-0.7	3
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.68	NPC150837
Remote Similarity	0.64	NPC286904
Remote Similarity	0.6	NPC124436

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	0
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