(1R,2R)-1,2-Diphenylethane-1,2-diamine

Introduction

CAS No. :	35132-20-8	MDL No. :	MFCD00082769
Formula :	C14H16N2	Boiling Point :	-
Linear Structure Formula :	(NH2CHC6H5)2	InChI Key :	PONXTPCRRASWKW-ZIAGYGMSSA-N
M.W :	212.29	Pubchem ID :	2724998
Synonyms :	(+)-1,2-Diphenylethylenediamine;(+)-Stilbenediamine	Chemical Name :	(1R,2R)-1,2-Diphenylethane-1,2-diamine

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.12
TPSA :	52.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	1.4
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.855 mg/ml ; 0.00403 mol/l
Class :	Soluble
Log S (Ali) :	-2.1
Solubility :	1.7 mg/ml ; 0.008 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.3
Solubility :	0.0106 mg/ml ; 0.0000501 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

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

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