4-Chloro-N-methylaniline

Introduction

CAS No. :	932-96-7	MDL No. :	MFCD00000614
Formula :	C7H8ClN	Boiling Point :	-
Linear Structure Formula :	(CH3)NH(C6H4)Cl	InChI Key :	XCEYKKJMLOFDSS-UHFFFAOYSA-N
M.W :	141.59	Pubchem ID :	70272
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.76
TPSA :	12.03 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) :	-5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	2.84
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	2.3

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.165 mg/ml ; 0.00116 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.251 mg/ml ; 0.00177 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.43
Solubility :	0.0531 mg/ml ; 0.000375 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P261-P273-P280-P305+P351+P338	UN#:	2924
Hazard Statements:	H225-H318-H335-H412	Packing Group:	Ⅲ
GHS Pictogram:

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