2-Octylbenzimidazole

Introduction

CAS No. :	13060-24-7	MDL No. :	MFCD00441310
Formula :	C15H22N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IRMWQHINYNTMNS-UHFFFAOYSA-N
M.W :	230.35	Pubchem ID :	1713139
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.53
Num. rotatable bonds :	7
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.71
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 :	No
Log Kp (skin permeation) :	-3.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	5.38
Log Po/w (WLOGP) :	4.47
Log Po/w (MLOGP) :	3.3
Log Po/w (SILICOS-IT) :	4.93
Consensus Log Po/w :	4.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.59
Solubility :	0.00596 mg/ml ; 0.0000259 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.74
Solubility :	0.000423 mg/ml ; 0.00000184 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.14
Solubility :	0.000167 mg/ml ; 0.000000726 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.22

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

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