Tetrahydropyranyl-4-acetic acid

Introduction

CAS No. :	85064-61-5	MDL No. :	MFCD01631204
Formula :	C7H12O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PBXYNWPYMVWJAH-UHFFFAOYSA-N
M.W :	144.17	Pubchem ID :	2773575
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.51
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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	0.32
Log Po/w (WLOGP) :	0.89
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.8
Solubility :	22.7 mg/ml ; 0.157 mol/l
Class :	Very soluble
Log S (Ali) :	-0.86
Solubility :	19.9 mg/ml ; 0.138 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.53
Solubility :	42.3 mg/ml ; 0.293 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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