Methyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate

Introduction

CAS No. :	4160-61-6	MDL No. :	MFCD00203485
Formula :	C7H10O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MCUXKFHPGMEIIW-UHFFFAOYSA-N
M.W :	174.22	Pubchem ID :	10374916
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.73
TPSA :	68.67 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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	0.45
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.07
Solubility :	14.8 mg/ml ; 0.0848 mol/l
Class :	Very soluble
Log S (Ali) :	-1.46
Solubility :	6.04 mg/ml ; 0.0347 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.11
Solubility :	13.5 mg/ml ; 0.0776 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

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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