N,N'-Methanediylidenebis(2,6-diisopropylaniline)

Introduction

CAS No. :	2162-74-5	MDL No. :	MFCD00082211
Formula :	C25H34N2	Boiling Point :	-
Linear Structure Formula :	((CH3)2CH)2C6H3NCNC6H3(CH(CH3)2)2	InChI Key :	XLDBGFGREOMWSL-UHFFFAOYSA-N
M.W :	362.55	Pubchem ID :	75100
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.48
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	120.39
TPSA :	24.72 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.78
Log Po/w (XLOGP3) :	9.07
Log Po/w (WLOGP) :	8.32
Log Po/w (MLOGP) :	6.13
Log Po/w (SILICOS-IT) :	8.38
Consensus Log Po/w :	7.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.73
Solubility :	0.00000668 mg/ml ; 0.0000000184 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.48
Solubility :	0.000000119 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.3
Solubility :	0.00000183 mg/ml ; 0.0000000051 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.05

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P301+P310+P330-P405	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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