Benzimidamide hydrochloride

Introduction

CAS No. :	1670-14-0	MDL No. :	MFCD00013025
Formula :	C7H9ClN2	Boiling Point :	-
Linear Structure Formula :	C6H5C(NH)NH2·HCl	InChI Key :	LZCZIHQBSCVGRD-UHFFFAOYSA-N
M.W :	156.61	Pubchem ID :	80289
Synonyms :	Benzamidine (hydrochloride);Benzamidine HCl	Chemical Name :	Benzimidamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.67
TPSA :	49.87 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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	1.13
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.24 mg/ml ; 0.0079 mol/l
Class :	Soluble
Log S (Ali) :	-2.1
Solubility :	1.24 mg/ml ; 0.00789 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	1.3 mg/ml ; 0.00828 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 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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