Phenyl(4-(trifluoromethyl)phenyl)methanol

Introduction

CAS No. :	395-23-3	MDL No. :	MFCD00014399
Formula :	C14H11F3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LIZDGCXCDJOWBS-UHFFFAOYSA-N
M.W :	252.23	Pubchem ID :	258897
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.06
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	3.65
Log Po/w (WLOGP) :	4.61
Log Po/w (MLOGP) :	3.99
Log Po/w (SILICOS-IT) :	4.07
Consensus Log Po/w :	3.75

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.0
Solubility :	0.0253 mg/ml ; 0.0001 mol/l
Class :	Soluble
Log S (Ali) :	-3.76
Solubility :	0.0435 mg/ml ; 0.000172 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.28
Solubility :	0.00133 mg/ml ; 0.00000526 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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

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