N-Benzyl-2,6-dichloroisonicotinamide

Introduction

CAS No. :	182224-71-1	MDL No. :	MFCD00125184
Formula :	C13H10Cl2N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FMICAMHYUFNJME-UHFFFAOYSA-N
M.W :	281.14	Pubchem ID :	2782044
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.74
TPSA :	41.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	3.55
Log Po/w (WLOGP) :	3.17
Log Po/w (MLOGP) :	2.53
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	3.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.05
Solubility :	0.0251 mg/ml ; 0.0000894 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.12
Solubility :	0.0215 mg/ml ; 0.0000764 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.18
Solubility :	0.000187 mg/ml ; 0.000000667 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

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

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