1,2-Bis(4-chlorophenyl)ethane-1,2-diamine

Introduction

CAS No. :	86212-34-2	MDL No. :	MFCD05150371
Formula :	C14H14Cl2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HHPPUZSHKRJDIW-UHFFFAOYSA-N
M.W :	281.18	Pubchem ID :	432152
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
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 :	76.14
TPSA :	52.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	2.66
Log Po/w (WLOGP) :	3.04
Log Po/w (MLOGP) :	3.45
Log Po/w (SILICOS-IT) :	3.42
Consensus Log Po/w :	3.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.55
Solubility :	0.0784 mg/ml ; 0.000279 mol/l
Class :	Soluble
Log S (Ali) :	-3.4
Solubility :	0.111 mg/ml ; 0.000394 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.52
Solubility :	0.000845 mg/ml ; 0.00000301 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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