280773-17-3|2-Amino-N-(5-chloropyridin-2-yl)-5-methoxybenzamide

Introduction

CAS No. :	280773-17-3	MDL No. :	MFCD12841614
Formula :	C13H12ClN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GCCIHZVIPXGAPR-UHFFFAOYSA-N
M.W :	277.71	Pubchem ID :	21906241
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.36
TPSA :	77.24 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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.129 mg/ml ; 0.000464 mol/l
Class :	Soluble
Log S (Ali) :	-3.76
Solubility :	0.0486 mg/ml ; 0.000175 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.92
Solubility :	0.0033 mg/ml ; 0.0000119 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.02

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

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