5-(tert-Butyl)-1H-benzo[d]imidazole

Introduction

CAS No. :	110534-15-1	MDL No. :	MFCD19373985
Formula :	C11H14N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DWAWUJTUMDEWBR-UHFFFAOYSA-N
M.W :	174.24	Pubchem ID :	20316164
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.36
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.36
TPSA :	28.68 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) :	-5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	3.16
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	3.14
Consensus Log Po/w :	2.62

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.0765 mg/ml ; 0.000439 mol/l
Class :	Soluble
Log S (Ali) :	-3.43
Solubility :	0.0643 mg/ml ; 0.000369 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.12
Solubility :	0.0133 mg/ml ; 0.0000764 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

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

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