tert-Butyl 2-chloro-1H-benzo[d]imidazole-1-carboxylate

Introduction

CAS No. :	214147-60-1	MDL No. :	MFCD21099394
Formula :	C12H13ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NSCSJISDXDCCGL-UHFFFAOYSA-N
M.W :	252.70	Pubchem ID :	23441223
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.95
TPSA :	44.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	3.67
Log Po/w (WLOGP) :	3.47
Log Po/w (MLOGP) :	2.32
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	2.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.91
Solubility :	0.0309 mg/ml ; 0.000122 mol/l
Class :	Soluble
Log S (Ali) :	-4.29
Solubility :	0.0131 mg/ml ; 0.0000518 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.61
Solubility :	0.0626 mg/ml ; 0.000248 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

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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