3-(Cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid

Introduction

CAS No. :	162401-62-9	MDL No. :	MFCD04621687
Formula :	C12H12F2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IGFDIFLMMLWKKY-UHFFFAOYSA-N
M.W :	258.22	Pubchem ID :	2394006
Synonyms :		Chemical Name :	3-(Cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.79
TPSA :	55.76 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) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	3.33
Log Po/w (WLOGP) :	3.55
Log Po/w (MLOGP) :	1.81
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	2.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.105 mg/ml ; 0.000408 mol/l
Class :	Soluble
Log S (Ali) :	-4.18
Solubility :	0.0172 mg/ml ; 0.0000664 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.351 mg/ml ; 0.00136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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