3-(Cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)benzamide

Introduction

CAS No. :	162401-32-3	MDL No. :	MFCD00938270
Formula :	C17H14Cl2F2N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MNDBXUUTURYVHR-UHFFFAOYSA-N
M.W :	403.21	Pubchem ID :	449193
Synonyms :	APTA-2217;BYK 20869;Daliresp;Daxas;BY 217;B9302-107	Chemical Name :	3-(Cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)benzamide

Physicochemical Properties

Num. heavy atoms :	26
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 :	93.86
TPSA :	60.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.14
Log Po/w (XLOGP3) :	4.58
Log Po/w (WLOGP) :	5.62
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	4.67
Consensus Log Po/w :	4.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.04
Solubility :	0.00369 mg/ml ; 0.00000914 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.57
Solubility :	0.00108 mg/ml ; 0.00000267 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.79
Solubility :	0.000066 mg/ml ; 0.000000164 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.55

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

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