2,2,4,6,7-Pentamethyl-2,3-dihydrobenzofuran-5-sulfonamide

Introduction

CAS No. :	378230-81-0	MDL No. :	MFCD02093572
Formula :	C13H19NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GFKBZBDWCHNYFR-UHFFFAOYSA-N
M.W :	269.36	Pubchem ID :	11437140
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.33
TPSA :	77.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.226 mg/ml ; 0.000838 mol/l
Class :	Soluble
Log S (Ali) :	-3.47
Solubility :	0.0918 mg/ml ; 0.000341 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.18
Solubility :	0.0178 mg/ml ; 0.0000659 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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