2-Chloro-1-(4-fluorobenzyl)-1H-benzo[d]imidazole

Introduction

CAS No. :	84946-20-3	MDL No. :	MFCD00800240
Formula :	C14H10ClFN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PGXALMVNIRPELS-UHFFFAOYSA-N
M.W :	260.69	Pubchem ID :	3020241
Synonyms :		Chemical Name :	2-Chloro-1-(4-fluorobenzyl)-1H-benzo[d]imidazole

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.45
TPSA :	17.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	4.1
Log Po/w (WLOGP) :	4.3
Log Po/w (MLOGP) :	3.72
Log Po/w (SILICOS-IT) :	3.88
Consensus Log Po/w :	3.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.52
Solubility :	0.0078 mg/ml ; 0.0000299 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.18
Solubility :	0.0172 mg/ml ; 0.0000661 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.91
Solubility :	0.000324 mg/ml ; 0.00000124 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

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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