2,4,6-Triisopropylbenzene-1-sulfonyl chloride

Introduction

CAS No. :	6553-96-4	MDL No. :	MFCD00007433
Formula :	C15H23ClO2S	Boiling Point :	-
Linear Structure Formula :	((CH3)2CH)3C6H2SO2Cl	InChI Key :	JAPYIBBSTJFDAK-UHFFFAOYSA-N
M.W :	302.86	Pubchem ID :	81042
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	83.27
TPSA :	42.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.47
Log Po/w (XLOGP3) :	5.32
Log Po/w (WLOGP) :	6.07
Log Po/w (MLOGP) :	4.08
Log Po/w (SILICOS-IT) :	4.49
Consensus Log Po/w :	4.69

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.04
Solubility :	0.00277 mg/ml ; 0.00000914 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.96
Solubility :	0.000329 mg/ml ; 0.00000108 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.39
Solubility :	0.00122 mg/ml ; 0.00000403 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

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:	Ⅱ
GHS Pictogram:

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