1,1-Bis(4-aminophenyl)cyclohexane

Introduction

CAS No. :	3282-99-3	MDL No. :	MFCD00035700
Formula :	C18H22N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZSQIQUAKDNTQOI-UHFFFAOYSA-N
M.W :	266.38	Pubchem ID :	768325
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	86.51
TPSA :	52.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	4.76
Log Po/w (WLOGP) :	4.12
Log Po/w (MLOGP) :	3.54
Log Po/w (SILICOS-IT) :	3.73
Consensus Log Po/w :	3.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.8
Solubility :	0.0042 mg/ml ; 0.0000158 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.58
Solubility :	0.000695 mg/ml ; 0.00000261 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.85
Solubility :	0.000374 mg/ml ; 0.0000014 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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