2,2,4,6,7-Pentamethyl-2,3-dihydrobenzofuran-5-sulfonyl chloride

Introduction

CAS No. :	154445-78-0	MDL No. :	MFCD01317847
Formula :	C13H17ClO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HLJKUZUILACRPQ-UHFFFAOYSA-N
M.W :	288.79	Pubchem ID :	4172279
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.42
TPSA :	51.75 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) :	-5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.02
Log Po/w (XLOGP3) :	3.66
Log Po/w (WLOGP) :	4.33
Log Po/w (MLOGP) :	2.57
Log Po/w (SILICOS-IT) :	3.88
Consensus Log Po/w :	3.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.12
Solubility :	0.0221 mg/ml ; 0.0000764 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.44
Solubility :	0.0106 mg/ml ; 0.0000366 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.15
Solubility :	0.00205 mg/ml ; 0.0000071 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

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

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