[1,1'-Binaphthalene]-2,2'-diamine

Introduction

CAS No. :	4488-22-6	MDL No. :	MFCD00145204
Formula :	C20H16N2	Boiling Point :	No data available
Linear Structure Formula :	C10H6NH2C10H6NH2	InChI Key :	DDAPSNKEOHDLKB-UHFFFAOYSA-N
M.W :	284.35	Pubchem ID :	20571
Synonyms :		Chemical Name :	[1,1'-Binaphthalene]-2,2'-diamine

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	95.7
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) :	-4.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	4.69
Log Po/w (WLOGP) :	4.84
Log Po/w (MLOGP) :	4.02
Log Po/w (SILICOS-IT) :	4.12
Consensus Log Po/w :	4.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.16
Solubility :	0.00195 mg/ml ; 0.00000685 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.51
Solubility :	0.000877 mg/ml ; 0.00000308 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.54
Solubility :	0.00000814 mg/ml ; 0.0000000286 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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