4-Chloro-N-methoxy-N-methylpyridine-2-carboxamide

Introduction

CAS No. :	757251-62-0	MDL No. :	MFCD11975556
Formula :	C8H9ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FRRHMIUYUJSUQL-UHFFFAOYSA-N
M.W :	200.62	Pubchem ID :	53510814
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	48.23
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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	1.75 mg/ml ; 0.00873 mol/l
Class :	Soluble
Log S (Ali) :	-1.81
Solubility :	3.09 mg/ml ; 0.0154 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.718 mg/ml ; 0.00358 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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