2-Methyl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine hydrochloride

Introduction

CAS No. :	1159011-01-4	MDL No. :	MFCD06738532
Formula :	C7H12ClN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HUEZPVTYDITOPK-UHFFFAOYSA-N
M.W :	173.64	Pubchem ID :	67337683
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.86
TPSA :	40.71 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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	0.63
Log Po/w (MLOGP) :	0.12
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	0.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	3.32 mg/ml ; 0.0191 mol/l
Class :	Very soluble
Log S (Ali) :	-1.17
Solubility :	11.6 mg/ml ; 0.067 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.47
Solubility :	0.583 mg/ml ; 0.00336 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H319	Packing Group:
GHS Pictogram:

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