10127-02-3 N,N,N′,N′-Tetramethylacridine-3,6-diamine monohydrochloride compd. with zinc dichloride

Introduction

CAS No. :	10127-02-3	MDL No. :	MFCD00081043
Formula :	C17H20Cl3N3Zn	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	438.13	Pubchem ID :	-
Synonyms :		Chemical Name :	N,N,N′,N′-Tetramethylacridine-3,6-diamine monohydrochloride compd. with zinc dichloride

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.24
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	106.33
TPSA :	19.37 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.84
Log Po/w (WLOGP) :	-1.67
Log Po/w (MLOGP) :	3.5
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.54
Solubility :	0.000128 mg/ml ; 0.000000292 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.02
Solubility :	0.00042 mg/ml ; 0.000000959 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.6
Solubility :	0.0011 mg/ml ; 0.00000251 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.11

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P280-P308+P313-P405-P501	UN#:	2811
Hazard Statements:	H340	Packing Group:	Ⅲ
GHS Pictogram:

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