2',4'-Difluoro-[1,1'-biphenyl]-4-ol

Introduction

CAS No. :	59089-68-8	MDL No. :	MFCD03414359
Formula :	C12H8F2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ASOVDRYKVVVCIA-UHFFFAOYSA-N
M.W :	206.19	Pubchem ID :	100955
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.82
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) :	-5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	3.39
Log Po/w (WLOGP) :	4.18
Log Po/w (MLOGP) :	3.88
Log Po/w (SILICOS-IT) :	3.85
Consensus Log Po/w :	3.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.78
Solubility :	0.0342 mg/ml ; 0.000166 mol/l
Class :	Soluble
Log S (Ali) :	-3.49
Solubility :	0.0661 mg/ml ; 0.000321 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.9
Solubility :	0.00257 mg/ml ; 0.0000125 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

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

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