1,3-Dimethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazole-5-sulfonyl chloride

Introduction

CAS No. :	24134-65-4	MDL No. :	MFCD05237674
Formula :	C9H9ClN2O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AAJFTCBEVWPIMK-UHFFFAOYSA-N
M.W :	260.70	Pubchem ID :	3152976
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.8
TPSA :	69.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	0.43
Consensus Log Po/w :	1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.476 mg/ml ; 0.00182 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.742 mg/ml ; 0.00285 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.49
Solubility :	0.849 mg/ml ; 0.00326 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.02

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P405-P501	UN#:	3261
Hazard Statements:	H314-H335	Packing Group:	Ⅲ
GHS Pictogram:

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