4-Chloro-N-methylbenzamide

Introduction

CAS No. :	6873-44-5	MDL No. :	MFCD00774485
Formula :	C8H8ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DYDRCANRNSAYJA-UHFFFAOYSA-N
M.W :	169.61	Pubchem ID :	101339
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.45
TPSA :	29.1 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) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	1.7
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	1.88

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	0.92 mg/ml ; 0.00542 mol/l
Class :	Soluble
Log S (Ali) :	-1.98
Solubility :	1.78 mg/ml ; 0.0105 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.0683 mg/ml ; 0.000403 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P271-P302+P352-P305+P351+P338-P362-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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