4-(Difluoromethoxy)-3-hydroxybenzoic acid

Introduction

CAS No. :	913985-07-6	MDL No. :	MFCD24497448
Formula :	C8H6F2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BWKXOOXYCKHVMK-UHFFFAOYSA-N
M.W :	204.13	Pubchem ID :	59224129
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.02
TPSA :	66.76 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) :	-5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.01
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	1.06
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.385 mg/ml ; 0.00189 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.0771 mg/ml ; 0.000378 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.55
Solubility :	5.75 mg/ml ; 0.0282 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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