4,4-Methylenebis(2-ethyl-6-methylaniline)

Introduction

CAS No. :	19900-72-2	MDL No. :	MFCD00071555
Formula :	C19H26N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QJENIOQDYXRGLF-UHFFFAOYSA-N
M.W :	282.42	Pubchem ID :	155611
Synonyms :		Chemical Name :	4,4-Methylenebis(2-ethyl-6-methylaniline)

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.37
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	94.18
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) :	-4.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.31
Log Po/w (XLOGP3) :	4.8
Log Po/w (WLOGP) :	4.2
Log Po/w (MLOGP) :	4.17
Log Po/w (SILICOS-IT) :	5.18
Consensus Log Po/w :	4.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.77
Solubility :	0.00475 mg/ml ; 0.0000168 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.62
Solubility :	0.00067 mg/ml ; 0.00000237 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.96
Solubility :	0.0000313 mg/ml ; 0.000000111 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501	UN#:
Hazard Statements:	H302+H312+H332-H315-H319	Packing Group:
GHS Pictogram:

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