4-Methoxy-2,3,6-trimethylbenzene-1-sulfonyl chloride

Introduction

CAS No. :	80745-07-9	MDL No. :	MFCD00038846
Formula :	C10H13ClO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DWLYVEYCCPEHLX-UHFFFAOYSA-N
M.W :	248.73	Pubchem ID :	562787
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.91
TPSA :	51.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	3.63
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.0898 mg/ml ; 0.000361 mol/l
Class :	Soluble
Log S (Ali) :	-3.76
Solubility :	0.0431 mg/ml ; 0.000173 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.23
Solubility :	0.0145 mg/ml ; 0.0000583 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

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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