4-Cyano-2-(trifluoromethyl)benzoic acid

Introduction

CAS No. :	267242-09-1	MDL No. :	MFCD11977374
Formula :	C9H4F3NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GRUPENLXDNWNIV-UHFFFAOYSA-N
M.W :	215.13	Pubchem ID :	53415022
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.12
TPSA :	61.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	3.43
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	2.18

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.505 mg/ml ; 0.00235 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.235 mg/ml ; 0.00109 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.75
Solubility :	0.382 mg/ml ; 0.00177 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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