N,N-Bis(4-chlorophenyl)-2,4-dimethylaniline

Introduction

CAS No. :	228718-48-7	MDL No. :	MFCD30481297
Formula :	C20H17Cl2N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MICWWOQZKMVFMU-UHFFFAOYSA-N
M.W :	342.26	Pubchem ID :	21982718
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.1
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	101.08
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.13
Log Po/w (XLOGP3) :	7.15
Log Po/w (WLOGP) :	7.08
Log Po/w (MLOGP) :	6.34
Log Po/w (SILICOS-IT) :	5.99
Consensus Log Po/w :	6.14

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.85
Solubility :	0.0000486 mg/ml ; 0.000000142 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.04
Solubility :	0.0000313 mg/ml ; 0.0000000915 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.74
Solubility :	0.000000624 mg/ml ; 0.0000000018 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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