Thietan-3-one

Introduction

CAS No. :	22131-92-6	MDL No. :	MFCD11848696
Formula :	C3H4OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DQOHDRDDPZNSQI-UHFFFAOYSA-N
M.W :	88.13	Pubchem ID :	12300315
Synonyms :

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	22.21
TPSA :	42.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.84
Log Po/w (XLOGP3) :	0.52
Log Po/w (WLOGP) :	0.3
Log Po/w (MLOGP) :	-0.24
Log Po/w (SILICOS-IT) :	1.79
Consensus Log Po/w :	0.64

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.71
Solubility :	17.0 mg/ml ; 0.193 mol/l
Class :	Very soluble
Log S (Ali) :	-0.98
Solubility :	9.22 mg/ml ; 0.105 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.61
Solubility :	21.7 mg/ml ; 0.247 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P273-P243-P403	UN#:	1325
Hazard Statements:	H228	Packing Group:	Ⅲ
GHS Pictogram:

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