Tetrahydrofurfuryl Acetate

Introduction

CAS No. :	637-64-9	MDL No. :	MFCD00022478
Formula :	C7H12O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AAQDYYFAFXGBFZ-UHFFFAOYSA-N
M.W :	144.17	Pubchem ID :	12506
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.02
TPSA :	35.53 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	0.52
Log Po/w (WLOGP) :	0.73
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	0.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.86
Solubility :	19.7 mg/ml ; 0.137 mol/l
Class :	Very soluble
Log S (Ali) :	-0.84
Solubility :	21.0 mg/ml ; 0.146 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.96
Solubility :	15.9 mg/ml ; 0.11 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P280-P370+P378-P403+P235-P501	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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