N1,N2-Dibenzylideneethane-1,2-diamine

Introduction

CAS No. :	104-71-2	MDL No. :	MFCD00022040
Formula :	C16H16N2	Boiling Point :	-
Linear Structure Formula :	(C6H5)CHNCH2CH2NCH(C6H5)	InChI Key :	QBAKBJNOARBSGP-UHFFFAOYSA-N
M.W :	236.31	Pubchem ID :	66033
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.69
TPSA :	24.72 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 :	No
Log Kp (skin permeation) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.01
Log Po/w (XLOGP3) :	2.77
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	4.95
Consensus Log Po/w :	3.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.145 mg/ml ; 0.000612 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.268 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.92
Solubility :	0.000286 mg/ml ; 0.00000121 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

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

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