2,6-Dichloro-N-methoxy-N-methylisonicotinamide

Introduction

CAS No. :	848498-98-6	MDL No. :	MFCD11847257
Formula :	C8H8Cl2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SHPBNJWZTJOZQQ-UHFFFAOYSA-N
M.W :	235.07	Pubchem ID :	21948218
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.24
TPSA :	42.43 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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	2.28
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.33 mg/ml ; 0.0014 mol/l
Class :	Soluble
Log S (Ali) :	-2.81
Solubility :	0.366 mg/ml ; 0.00156 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.06
Solubility :	0.203 mg/ml ; 0.000863 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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