1-Phenylethane-1,2-diamine dihydrochloride

Introduction

CAS No. :	16635-94-2	MDL No. :	MFCD01726798
Formula :	C8H14Cl2N2	Boiling Point :	-
Linear Structure Formula :	NH2CH(C6H5)CH2NH2·2HCl	InChI Key :	ZVHIGOVJILOQNV-UHFFFAOYSA-N
M.W :	209.12	Pubchem ID :	12698224
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.56
TPSA :	52.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	1.03 mg/ml ; 0.00493 mol/l
Class :	Soluble
Log S (Ali) :	-2.18
Solubility :	1.38 mg/ml ; 0.00661 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.1
Solubility :	1.66 mg/ml ; 0.00793 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.3

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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