N2,N2'-Dimethyl-[1,1'-binaphthalene]-2,2'-diamine

Introduction

CAS No. :	93621-64-8	MDL No. :	MFCD10566977
Formula :	C22H20N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PXDKDUXMEHPNCO-UHFFFAOYSA-N
M.W :	312.41	Pubchem ID :	628556
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.09
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	105.5
TPSA :	24.06 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) :	-3.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	6.02
Log Po/w (WLOGP) :	5.36
Log Po/w (MLOGP) :	4.46
Log Po/w (SILICOS-IT) :	5.01
Consensus Log Po/w :	4.83

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.99
Solubility :	0.000321 mg/ml ; 0.00000103 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.3
Solubility :	0.000155 mg/ml ; 0.000000497 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.13
Solubility :	0.000000234 mg/ml ; 0.0000000007 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P273-P280-P302+P352-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H303-H315-H319-H335-H413	Packing Group:
GHS Pictogram:

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