NPASS drugs

Drug Information

Drug ID:	NPD7388
Drug Name:	Trichloroacetic Acid
Molecular Formula:	C2HCl3O2
Canonical SMILES:	OC(=O)C(Cl)(Cl)Cl
Standard InCHI:	"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)"
Standard InCHIKey:	YNJBWRMUSHSURL-UHFFFAOYSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7388

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	190067
0.1-0.2	18600
0.2-0.3	2504
0.3-0.4	455
0.4-0.5	80
0.5-0.6	16
0.6-0.7	9
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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
High Similarity	1.0	NPC326511
Remote Similarity	0.6923	NPC201238
Remote Similarity	0.6923	NPC158994
Remote Similarity	0.6923	NPC237348
Remote Similarity	0.6923	NPC7922
Remote Similarity	0.6923	NPC102686
Remote Similarity	0.6923	NPC278758
Remote Similarity	0.6923	NPC52924
Remote Similarity	0.6923	NPC611812
Remote Similarity	0.6429	NPC233300
Remote Similarity	0.5833	NPC68873
Remote Similarity	0.5625	NPC185630
Remote Similarity	0.5625	NPC280312
Remote Similarity	0.5625	NPC265594
Remote Similarity	0.5625	NPC8411
Remote Similarity	0.5625	NPC124247
Remote Similarity	0.5625	NPC249597
Remote Similarity	0.5625	NPC198182
Remote Similarity	0.5625	NPC260857
Remote Similarity	0.5625	NPC96441
Remote Similarity	0.5625	NPC219996
Remote Similarity	0.5625	NPC511529
Remote Similarity	0.5625	NPC523370
Remote Similarity	0.5625	NPC543858
Remote Similarity	0.5625	NPC563642
Remote Similarity	0.5625	NPC583216

Drug Structure

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	161.9
ALogP	1.4484
MLogP	1.13
XLogP	1.03
HDA	2
HBD	1
Rotatable Bonds	5
TPSA	37.3
RO5 Violation	0