3-((Phenylsulfonyl)methylene)oxetane

Introduction

CAS No. :	1221819-46-0	MDL No. :	MFCD16652327
Formula :	C10H10O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NCHCTLRZIXTLPI-UHFFFAOYSA-N
M.W :	210.25	Pubchem ID :	46203852
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.45
TPSA :	51.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	0.36
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	5.85 mg/ml ; 0.0278 mol/l
Class :	Very soluble
Log S (Ali) :	-1.01
Solubility :	20.5 mg/ml ; 0.0974 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.93
Solubility :	0.248 mg/ml ; 0.00118 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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