(4-Methyl-3-(trifluoromethyl)phenyl)methanol

Introduction

CAS No. :	261952-15-2	MDL No. :	MFCD01631607
Formula :	C9H9F3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IUUCVMGJQLDSFO-UHFFFAOYSA-N
M.W :	190.16	Pubchem ID :	2775615
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.54
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	2.28
Log Po/w (WLOGP) :	3.51
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	2.75

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.411 mg/ml ; 0.00216 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	0.865 mg/ml ; 0.00455 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.0597 mg/ml ; 0.000314 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P305+P351+P338-P337+P313-P501	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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