Dibenzylamine

Introduction

CAS No. :	103-49-1	MDL No. :	MFCD00004770
Formula :	C14H15N	Boiling Point :	-
Linear Structure Formula :	HN(C6H5CH2)2	InChI Key :	BWLUMTFWVZZZND-UHFFFAOYSA-N
M.W :	197.28	Pubchem ID :	7656
Synonyms :	Bisbenzylamine

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.5
TPSA :	12.03 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) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	2.67
Log Po/w (WLOGP) :	2.67
Log Po/w (MLOGP) :	3.34
Log Po/w (SILICOS-IT) :	3.45
Consensus Log Po/w :	2.98

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.167 mg/ml ; 0.000845 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.526 mg/ml ; 0.00266 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.78
Solubility :	0.000328 mg/ml ; 0.00000166 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P391-P405-P501	UN#:	2735
Hazard Statements:	H302-H314-H411	Packing Group:	Ⅲ
GHS Pictogram:

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