2-Methyl-3-(4-trifluoromethoxyphenyl)benzoic acid

Introduction

CAS No. :	1221722-10-6	MDL No. :	MFCD18322428
Formula :	C15H11F3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LNRROOUNLXDADK-UHFFFAOYSA-N
M.W :	296.24	Pubchem ID :	53228253
Synonyms :		Chemical Name :	2-Methyl-3-(4-trifluoromethoxyphenyl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.49
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	4.62
Log Po/w (WLOGP) :	5.52
Log Po/w (MLOGP) :	3.43
Log Po/w (SILICOS-IT) :	3.96
Consensus Log Po/w :	3.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.75
Solubility :	0.00531 mg/ml ; 0.0000179 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.32
Solubility :	0.00141 mg/ml ; 0.00000476 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.29
Solubility :	0.00151 mg/ml ; 0.00000509 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

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

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