4,4'-Methylenebis(2-methylaniline)

Introduction

CAS No. :	838-88-0	MDL No. :	MFCD00126963
Formula :	C15H18N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WECDUOXQLAIPQW-UHFFFAOYSA-N
M.W :	226.32	Pubchem ID :	13283
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.64
TPSA :	52.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	2.64
Log Po/w (WLOGP) :	3.07
Log Po/w (MLOGP) :	3.2
Log Po/w (SILICOS-IT) :	3.4
Consensus Log Po/w :	2.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.114 mg/ml ; 0.000505 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.0936 mg/ml ; 0.000413 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.38
Solubility :	0.000937 mg/ml ; 0.00000414 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P273-P280-P308+P313	UN#:	3077
Hazard Statements:	H302-H317-H350-H410	Packing Group:	Ⅲ
GHS Pictogram:

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