2-(4-(tert-Butyl)phenyl)-1H-benzo[d]imidazole

Introduction

CAS No. :	49671-76-3	MDL No. :	MFCD01560221
Formula :	C17H18N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LQUNNCQSFFKSSK-UHFFFAOYSA-N
M.W :	250.34	Pubchem ID :	899323
Synonyms :		Chemical Name :	2-(4-(tert-Butyl)phenyl)-1H-benzo[d]imidazole

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.24
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.8
TPSA :	28.68 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 :	Yes
Log Kp (skin permeation) :	-4.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	4.91
Log Po/w (WLOGP) :	4.53
Log Po/w (MLOGP) :	3.82
Log Po/w (SILICOS-IT) :	4.8
Consensus Log Po/w :	4.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.94
Solubility :	0.00289 mg/ml ; 0.0000115 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.25
Solubility :	0.00141 mg/ml ; 0.00000564 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.64
Solubility :	0.000057 mg/ml ; 0.000000228 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319-H413	Packing Group:	N/A
GHS Pictogram:

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