3-(2-(6-(tert-Butyl)-1H-benzo[d]imidazol-2-yl)ethyl)cyclobutanone hydrochloride

Introduction

CAS No. :	1628338-77-1	MDL No. :	N/A
Formula :	C17H23ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JBRZMDSGZFJSEO-UHFFFAOYSA-N
M.W :	306.83	Pubchem ID :	137347680
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.53
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.42
TPSA :	45.75 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) :	-5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.32
Log Po/w (WLOGP) :	4.57
Log Po/w (MLOGP) :	3.07
Log Po/w (SILICOS-IT) :	4.83
Consensus Log Po/w :	3.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.52
Solubility :	0.00933 mg/ml ; 0.0000304 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.99
Solubility :	0.00311 mg/ml ; 0.0000101 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.7
Solubility :	0.000615 mg/ml ; 0.000002 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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