(S)-4,5,6,7-Tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid hydrochloride

Introduction

CAS No. :	88980-06-7	MDL No. :	MFCD11519402
Formula :	C7H10ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IJWPDVGZOCCGRA-JEDNCBNOSA-N
M.W :	203.63	Pubchem ID :	177192
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	51.47
TPSA :	78.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-2.31
Log Po/w (WLOGP) :	-0.22
Log Po/w (MLOGP) :	-3.05
Log Po/w (SILICOS-IT) :	0.43
Consensus Log Po/w :	-1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.13
Solubility :	277.0 mg/ml ; 1.36 mol/l
Class :	Highly soluble
Log S (Ali) :	1.21
Solubility :	3280.0 mg/ml ; 16.1 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.25
Solubility :	11.4 mg/ml ; 0.0558 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:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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