4,5,6,7-Tetrahydro-3H-imidazo[4,5-c]pyridine dihydrochloride hydrate

Introduction

CAS No. :	5549-58-6	MDL No. :	MFCD16875645
Formula :	C6H13Cl2N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YUHGQAJWDAKLGV-UHFFFAOYSA-N
M.W :	214.09	Pubchem ID :	18377272
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	54.91
TPSA :	49.94 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 :	Yes
Log Kp (skin permeation) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	-0.73
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	0.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.89
Solubility :	2.75 mg/ml ; 0.0128 mol/l
Class :	Very soluble
Log S (Ali) :	-1.28
Solubility :	11.1 mg/ml ; 0.0519 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.07
Solubility :	1.82 mg/ml ; 0.00849 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

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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