Benzene-1,2,4,5-tetraamine tetrahydrochloride

Introduction

CAS No. :	4506-66-5	MDL No. :	MFCD00012970
Formula :	C6H14Cl4N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BZDGCIJWPWHAOF-UHFFFAOYSA-N
M.W :	284.01	Pubchem ID :	78260
Synonyms :		Chemical Name :	Benzene-1,2,4,5-tetraamine tetrahydrochloride

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	4.0
Molar Refractivity :	71.92
TPSA :	104.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	3.26
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	-1.01
Consensus Log Po/w :	1.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.106 mg/ml ; 0.000372 mol/l
Class :	Soluble
Log S (Ali) :	-4.23
Solubility :	0.0168 mg/ml ; 0.0000592 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-0.93
Solubility :	33.1 mg/ml ; 0.117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.46

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

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