6-Chloro-2-(piperidin-3-yl)-1H-benzo[d]imidazole hydrochloride

Introduction

CAS No. :	2197053-85-1	MDL No. :	MFCD30723491
Formula :	C12H15Cl2N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NNUOFRLQKQFXKV-UHFFFAOYSA-N
M.W :	272.17	Pubchem ID :	131632345
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.42
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	76.87
TPSA :	40.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	3.36
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.78
Solubility :	0.0451 mg/ml ; 0.000166 mol/l
Class :	Soluble
Log S (Ali) :	-3.58
Solubility :	0.0713 mg/ml ; 0.000262 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.74
Solubility :	0.00492 mg/ml ; 0.0000181 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.49

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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