Allyl Acetoacetate

Introduction

CAS No. :	1118-84-9	MDL No. :	MFCD00009811
Formula :	C7H10O3	Boiling Point :	No data available
Linear Structure Formula :	CH2CHCH2OCOCH2COCH3	InChI Key :	AXLMPTNTPOWPLT-UHFFFAOYSA-N
M.W :	142.15	Pubchem ID :	70701
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.43
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.77
TPSA :	43.37 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	0.69
Log Po/w (MLOGP) :	0.54
Log Po/w (SILICOS-IT) :	1.13
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.78
Solubility :	23.8 mg/ml ; 0.168 mol/l
Class :	Very soluble
Log S (Ali) :	-1.09
Solubility :	11.4 mg/ml ; 0.0804 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.14
Solubility :	10.4 mg/ml ; 0.0731 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P301+P310-P305+P351+P338-P312	UN#:	2810
Hazard Statements:	H301-H311-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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