Allyl 4-methylbenzenesulfonate

Introduction

CAS No. :	4873-09-0	MDL No. :	MFCD00093777
Formula :	C10H12O3S	Boiling Point :	No data available
Linear Structure Formula :	CH3C6H4S(O)2OCH2CHCH2	InChI Key :	ZSBJCQGJFPHZRC-UHFFFAOYSA-N
M.W :	212.27	Pubchem ID :	78587
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.73
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) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	2.97
Log Po/w (MLOGP) :	2.32
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	2.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.531 mg/ml ; 0.0025 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.249 mg/ml ; 0.00117 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.31
Solubility :	0.104 mg/ml ; 0.000492 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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