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

Introduction

CAS No. :	67515-61-1	MDL No. :	MFCD00061171
Formula :	C8H6F4O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DGBDVJVPBJMVDH-UHFFFAOYSA-N
M.W :	194.13	Pubchem ID :	144256
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.53
TPSA :	20.23 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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	3.76
Log Po/w (MLOGP) :	3.03
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	2.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.579 mg/ml ; 0.00298 mol/l
Class :	Soluble
Log S (Ali) :	-2.07
Solubility :	1.64 mg/ml ; 0.00847 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.078 mg/ml ; 0.000402 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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