3-Butynyl 4-methylbenzenesulfonate

Introduction

CAS No. :	23418-85-1	MDL No. :	MFCD00041687
Formula :	C11H12O3S	Boiling Point :	-
Linear Structure Formula :	HC2CH2CH2OSO2C6H4CH3	InChI Key :	STOASOOVVADOKH-UHFFFAOYSA-N
M.W :	224.28	Pubchem ID :	272020
Synonyms :		Chemical Name :	3-Butynyl 4-methylbenzenesulfonate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.17
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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	2.88
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	2.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.654 mg/ml ; 0.00292 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.414 mg/ml ; 0.00184 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.35
Solubility :	0.1 mg/ml ; 0.000447 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

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

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