4,4-Methylenebis(2,6-diethylaniline)

Introduction

CAS No. :	13680-35-8	MDL No. :	MFCD00071552
Formula :	C21H30N2	Boiling Point :	No data available
Linear Structure Formula :	CH2[C6H2(C2H5)2NH2]2	InChI Key :	NWIVYGKSHSJHEF-UHFFFAOYSA-N
M.W :	310.48	Pubchem ID :	83656
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
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 :	103.8
TPSA :	52.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.54
Log Po/w (XLOGP3) :	5.67
Log Po/w (WLOGP) :	4.71
Log Po/w (MLOGP) :	4.62
Log Po/w (SILICOS-IT) :	5.98
Consensus Log Po/w :	4.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.33
Solubility :	0.00146 mg/ml ; 0.00000471 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.53
Solubility :	0.0000921 mg/ml ; 0.000000297 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.75
Solubility :	0.00000548 mg/ml ; 0.0000000177 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine