2-Chloro-N-(4-methoxyphenyl)nicotinamide

Introduction

CAS No. :	56149-30-5	MDL No. :	MFCD00665154
Formula :	C13H11ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NGPGZYZITIPWRZ-UHFFFAOYSA-N
M.W :	262.69	Pubchem ID :	840301
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.95
TPSA :	51.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	2.62
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	1.69
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.118 mg/ml ; 0.000448 mol/l
Class :	Soluble
Log S (Ali) :	-3.35
Solubility :	0.119 mg/ml ; 0.000451 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.29
Solubility :	0.00135 mg/ml ; 0.00000514 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.79

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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