Tetrahydropyran-4-yl-carboxylic acid

Introduction

CAS No. :	5337-03-1	MDL No. :	MFCD00031016
Formula :	C6H10O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AVPKHOTUOHDTLW-UHFFFAOYSA-N
M.W :	130.14	Pubchem ID :	219302
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.7
TPSA :	46.53 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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	0.1
Log Po/w (WLOGP) :	0.5
Log Po/w (MLOGP) :	0.0
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	0.52

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.64
Solubility :	29.5 mg/ml ; 0.227 mol/l
Class :	Very soluble
Log S (Ali) :	-0.63
Solubility :	30.4 mg/ml ; 0.233 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.11
Solubility :	100.0 mg/ml ; 0.769 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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