Tetrahydro-2H-thiopyran-4-ol

Introduction

CAS No. :	29683-23-6	MDL No. :	MFCD02942489
Formula :	C5H10OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YODQQARABJQLIP-UHFFFAOYSA-N
M.W :	118.20	Pubchem ID :	576296
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.79
TPSA :	45.53 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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	0.75
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.05
Solubility :	10.6 mg/ml ; 0.0901 mol/l
Class :	Very soluble
Log S (Ali) :	-1.29
Solubility :	6.12 mg/ml ; 0.0518 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.52
Solubility :	35.6 mg/ml ; 0.301 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P305+P351+P338-P391-P501	UN#:	3077
Hazard Statements:	H302-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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