2-((4-(Pyridin-2-yl)piperazin-1-yl)methyl)-1H-benzo[d]imidazole

Introduction

CAS No. :	70006-24-5	MDL No. :	MFCD05262347
Formula :	C17H19N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FRPJGTNLZNXQEX-UHFFFAOYSA-N
M.W :	293.37	Pubchem ID :	5025739
Synonyms :		Chemical Name :	2-((4-(Pyridin-2-yl)piperazin-1-yl)methyl)-1H-benzo[d]imidazole

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	94.64
TPSA :	48.05 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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.129 mg/ml ; 0.000439 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.411 mg/ml ; 0.0014 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.23
Solubility :	0.00171 mg/ml ; 0.00000583 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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