(R)-1-(1H-Benzimidazol-2-yl)ethylamine Hydrochloride

Introduction

CAS No. :	1234996-74-7	MDL No. :	MFCD12828689
Formula :	C9H12ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HFHWHWCRHSKBOZ-FYZOBXCZSA-N
M.W :	197.67	Pubchem ID :	54579840
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.54
TPSA :	54.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	1.06
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.54 mg/ml ; 0.00273 mol/l
Class :	Soluble
Log S (Ali) :	-2.43
Solubility :	0.73 mg/ml ; 0.00369 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.208 mg/ml ; 0.00105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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