Bis(4-fluorophenyl)methanol

Introduction

CAS No. :	365-24-2	MDL No. :	MFCD00000357
Formula :	C13H10F2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WCTZPQWLFWZYJE-UHFFFAOYSA-N
M.W :	220.21	Pubchem ID :	123049
Synonyms :		Chemical Name :	Bis(4-fluorophenyl)methanol

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.97
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	3.56
Log Po/w (MLOGP) :	3.88
Log Po/w (SILICOS-IT) :	3.89
Consensus Log Po/w :	3.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.63
Solubility :	0.0514 mg/ml ; 0.000233 mol/l
Class :	Soluble
Log S (Ali) :	-3.28
Solubility :	0.117 mg/ml ; 0.00053 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.95
Solubility :	0.00245 mg/ml ; 0.0000111 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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