3,5-Dichloro-4-(3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzamido)pyridine 1-oxide

Introduction

CAS No. :	292135-78-5	MDL No. :	MFCD04112984
Formula :	C17H14Cl2F2N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KHXXMSARUQULRI-UHFFFAOYSA-N
M.W :	419.21	Pubchem ID :	9940999
Synonyms :		Chemical Name :	3,5-Dichloro-4-(3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzamido)pyridine 1-oxide

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	97.23
TPSA :	73.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	3.59
Log Po/w (WLOGP) :	4.86
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	3.39
Consensus Log Po/w :	3.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.5
Solubility :	0.0132 mg/ml ; 0.0000315 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.81
Solubility :	0.00649 mg/ml ; 0.0000155 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.37
Solubility :	0.00177 mg/ml ; 0.00000423 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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