Ethynyl p-Tolyl Sulfone

Introduction

CAS No. :	13894-21-8	MDL No. :	MFCD00191647
Formula :	C9H8O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FTHKWIMQNXVEHW-UHFFFAOYSA-N
M.W :	180.22	Pubchem ID :	4463273
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.47
TPSA :	42.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.655 mg/ml ; 0.00364 mol/l
Class :	Soluble
Log S (Ali) :	-2.38
Solubility :	0.743 mg/ml ; 0.00412 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.292 mg/ml ; 0.00162 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

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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