3-(Cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)-4-hydroxybenzamide

Introduction

CAS No. :	475271-62-6	MDL No. :	MFCD23703091
Formula :	C16H14Cl2N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IJTMJUHUWQHBEA-UHFFFAOYSA-N
M.W :	353.20	Pubchem ID :	66778561
Synonyms :		Chemical Name :	3-(Cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)-4-hydroxybenzamide

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	89.29
TPSA :	71.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	3.3
Log Po/w (WLOGP) :	3.88
Log Po/w (MLOGP) :	2.38
Log Po/w (SILICOS-IT) :	3.71
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.1
Solubility :	0.0281 mg/ml ; 0.0000796 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.48
Solubility :	0.0118 mg/ml ; 0.0000334 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.9
Solubility :	0.000442 mg/ml ; 0.00000125 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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