2,2'-(Ethane-1,2-diyl)dianiline

Introduction

CAS No. :	34124-14-6	MDL No. :	MFCD00127990
Formula :	C14H16N2	Boiling Point :	-
Linear Structure Formula :	H2NC6H4(CH2)2C6H4NH2	InChI Key :	ZYHQGITXIJDDKC-UHFFFAOYSA-N
M.W :	212.29	Pubchem ID :	98690
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.51
TPSA :	52.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	2.65
Log Po/w (MLOGP) :	2.95
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.115 mg/ml ; 0.000544 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.0628 mg/ml ; 0.000296 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.01
Solubility :	0.00206 mg/ml ; 0.00000971 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332	Packing Group:	N/A
GHS Pictogram:

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