4,5,6,7-Tetrahydro-1H-benzo[d]imidazole-5-carboxylic acid hydrochloride

Introduction

CAS No. :	131020-57-0	MDL No. :	MFCD18157694
Formula :	C8H11ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HCLOFQMHYZETCL-UHFFFAOYSA-N
M.W :	202.64	Pubchem ID :	53231038
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.56
TPSA :	65.98 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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.12
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	0.31
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	0.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.02
Solubility :	1.93 mg/ml ; 0.00954 mol/l
Class :	Soluble
Log S (Ali) :	-2.1
Solubility :	1.61 mg/ml ; 0.00796 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.48
Solubility :	6.73 mg/ml ; 0.0332 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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