4073-98-7 4,4-Methylenebis(2,6-dimethylaniline)

Introduction

CAS No. :	4073-98-7	MDL No. :	MFCD00058680
Formula :	C17H22N2	Boiling Point :	No data available
Linear Structure Formula :	CH2[C6H2(CH3)2NH2]2	InChI Key :	OMHOXRVODFQGCA-UHFFFAOYSA-N
M.W :	254.37	Pubchem ID :	77690
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	84.57
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) :	-5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.83
Log Po/w (XLOGP3) :	3.94
Log Po/w (WLOGP) :	3.69
Log Po/w (MLOGP) :	3.7
Log Po/w (SILICOS-IT) :	4.41
Consensus Log Po/w :	3.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.23
Solubility :	0.0148 mg/ml ; 0.0000583 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.73
Solubility :	0.00471 mg/ml ; 0.0000185 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.16
Solubility :	0.000178 mg/ml ; 0.0000007 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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