4-Aminobenzamidine dihydrochloride

Introduction

CAS No. :	2498-50-2	MDL No. :	MFCD00013001
Formula :	C7H11Cl2N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GHEHNICLPWTXJC-UHFFFAOYSA-N
M.W :	208.09	Pubchem ID :	75626
Synonyms :	p-Aminobenzamidine dihydrochloride;4-Aminobenzamidine dihydrochloride	Chemical Name :	4-Aminobenzamidine dihydrochloride

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	3.0
Molar Refractivity :	56.04
TPSA :	75.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.11
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	0.39
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	1.53 mg/ml ; 0.00735 mol/l
Class :	Soluble
Log S (Ali) :	-2.3
Solubility :	1.05 mg/ml ; 0.00505 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.74
Solubility :	3.79 mg/ml ; 0.0182 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.0

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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