1-(Piperidin-4-yl)-2-(trifluoromethyl)-1H-benzo[d]imidazole

Introduction

CAS No. :	742076-06-8	MDL No. :	MFCD09999148
Formula :	C13H14F3N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VNANKKHTFBNUCV-UHFFFAOYSA-N
M.W :	269.27	Pubchem ID :	45789925
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.46
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.83
TPSA :	29.85 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 :	No
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	2.39
Log Po/w (WLOGP) :	3.75
Log Po/w (MLOGP) :	2.56
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.23
Solubility :	0.157 mg/ml ; 0.000584 mol/l
Class :	Soluble
Log S (Ali) :	-2.66
Solubility :	0.592 mg/ml ; 0.0022 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.18
Solubility :	0.0177 mg/ml ; 0.0000658 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.09

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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