4-(Difluoromethoxy)benzoic acid

Introduction

CAS No. :	4837-20-1	MDL No. :	MFCD00221454
Formula :	C8H6F2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BSNNYLYELGBSBA-UHFFFAOYSA-N
M.W :	188.13	Pubchem ID :	737360
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.0
TPSA :	46.53 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) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	2.83
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	2.09

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.98
Solubility :	0.196 mg/ml ; 0.00104 mol/l
Class :	Soluble
Log S (Ali) :	-3.55
Solubility :	0.0533 mg/ml ; 0.000283 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.43 mg/ml ; 0.00759 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

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

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