Cinnamyl acetate

Introduction

CAS No. :	103-54-8	MDL No. :	MFCD00008722
Formula :	C11H12O2	Boiling Point :	-
Linear Structure Formula :	C6H5C3H4OCOCH3	InChI Key :	WJSDHUCWMSHDCR-VMPITWQZSA-N
M.W :	176.21	Pubchem ID :	5282110
Synonyms :	3-Phenylallyl acetate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.24
TPSA :	26.3 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) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	2.25
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	2.57
Consensus Log Po/w :	2.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.658 mg/ml ; 0.00374 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.642 mg/ml ; 0.00364 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.191 mg/ml ; 0.00108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

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

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