2307-69-9 Isopropyl 4-methylbenzenesulfonate

Introduction

CAS No. :	2307-69-9	MDL No. :	MFCD00968877
Formula :	C10H14O3S	Boiling Point :	-
Linear Structure Formula :	(CH3)2CHOSO2C6H4CH3	InChI Key :	SDQCGKJCBWXRMK-UHFFFAOYSA-N
M.W :	214.28	Pubchem ID :	598985
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.2
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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	3.19
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	2.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.78
Solubility :	0.355 mg/ml ; 0.00166 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.171 mg/ml ; 0.000799 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.28
Solubility :	0.112 mg/ml ; 0.000525 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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