6-Methoxy-2-(trifluoromethyl)-1H-benzo[d]imidazole

Introduction

CAS No. :	3671-65-6	MDL No. :	MFCD09264131
Formula :	C9H7F3N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GPYQJBAVCKSQTJ-UHFFFAOYSA-N
M.W :	216.16	Pubchem ID :	520812
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.59
TPSA :	37.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	2.82
Log Po/w (WLOGP) :	3.74
Log Po/w (MLOGP) :	1.74
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	2.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.116 mg/ml ; 0.000539 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.115 mg/ml ; 0.000533 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.93
Solubility :	0.0253 mg/ml ; 0.000117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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