2,4,5-Trifluorobenzyl alcohol

Introduction

CAS No. :	144284-25-3	MDL No. :	MFCD00061206
Formula :	C7H5F3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NRXZCCOHXZFHBV-UHFFFAOYSA-N
M.W :	162.11	Pubchem ID :	2777035
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.44
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) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	2.94
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.03
Solubility :	1.52 mg/ml ; 0.0094 mol/l
Class :	Soluble
Log S (Ali) :	-1.37
Solubility :	6.97 mg/ml ; 0.043 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.05
Solubility :	0.143 mg/ml ; 0.000883 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

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

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