4,4'-(Propane-2,2-diyl)dianiline

Introduction

CAS No. :	2479-47-2	MDL No. :	MFCD00438683
Formula :	C15H18N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZYEDGEXYGKWJPB-UHFFFAOYSA-N
M.W :	226.32	Pubchem ID :	75591
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.2
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 :	Yes
Log Kp (skin permeation) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	2.67
Log Po/w (WLOGP) :	3.19
Log Po/w (MLOGP) :	3.2
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.32
Solubility :	0.109 mg/ml ; 0.000483 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.0871 mg/ml ; 0.000385 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.03
Solubility :	0.00213 mg/ml ; 0.0000094 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

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

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