3-Chloro-N,N-dimethylbenzamide

Introduction

CAS No. :	24167-52-0	MDL No. :	MFCD01214035
Formula :	C9H10ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JSXDHOISXRKLGG-UHFFFAOYSA-N
M.W :	183.63	Pubchem ID :	4466993
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.35
TPSA :	20.31 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) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.61
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	2.42
Log Po/w (SILICOS-IT) :	1.9
Consensus Log Po/w :	2.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.253 mg/ml ; 0.00138 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.378 mg/ml ; 0.00206 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.155 mg/ml ; 0.000845 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.15

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338-P405-P261-P280-P304+P340	UN#:	N/A
Hazard Statements:	H319-H315-H335	Packing Group:	N/A
GHS Pictogram:

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