Allyl cinnamate

Introduction

CAS No. :	1866-31-5	MDL No. :	MFCD00026105
Formula :	C12H12O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KCMITHMNVLRGJU-CMDGGOBGSA-N
M.W :	188.22	Pubchem ID :	641423
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.08
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.57
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	2.94
Consensus Log Po/w :	2.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.26 mg/ml ; 0.00138 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.126 mg/ml ; 0.000668 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.03
Solubility :	0.176 mg/ml ; 0.000935 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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