2,3,5,6-Tetrafluorobenzyl alcohol

Introduction

CAS No. :	4084-38-2	MDL No. :	MFCD00792428
Formula :	C7H4F4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AGWVQASYTKCTCC-UHFFFAOYSA-N
M.W :	180.10	Pubchem ID :	2734029
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.4
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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	1.44
Log Po/w (WLOGP) :	3.26
Log Po/w (MLOGP) :	3.26
Log Po/w (SILICOS-IT) :	3.38
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.22 mg/ml ; 0.00679 mol/l
Class :	Soluble
Log S (Ali) :	-1.47
Solubility :	6.1 mg/ml ; 0.0339 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.34
Solubility :	0.0818 mg/ml ; 0.000454 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P272-P280-P301+P312+P330-P302+P352+P333+P313+P363-P305+P351+P338+P337+P313-P501	UN#:	N/A
Hazard Statements:	H302-H317-H319	Packing Group:	N/A
GHS Pictogram:

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