4,4'-Methylenebis(3-chloro-2,6-diethylaniline)

Introduction

CAS No. :	106246-33-7	MDL No. :	MFCD00071551
Formula :	C21H28Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VIOMIGLBMQVNLY-UHFFFAOYSA-N
M.W :	379.37	Pubchem ID :	86261
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.43
Num. rotatable bonds :	6
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	113.82
TPSA :	52.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.91
Log Po/w (XLOGP3) :	6.93
Log Po/w (WLOGP) :	6.01
Log Po/w (MLOGP) :	5.59
Log Po/w (SILICOS-IT) :	7.27
Consensus Log Po/w :	5.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.52
Solubility :	0.000115 mg/ml ; 0.000000304 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.84
Solubility :	0.00000554 mg/ml ; 0.0000000146 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.94
Solubility :	0.000000436 mg/ml ; 0.0000000012 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P273-P301+P312-P330-P501	UN#:	N/A
Hazard Statements:	H302-H413	Packing Group:	N/A
GHS Pictogram:

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