(E)-Cinnamyl 3-aminobut-2-enoate

Introduction

CAS No. :	103909-86-0	MDL No. :	MFCD08063366
Formula :	C13H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GOWWDIWBLHYGMJ-GZPHBSKSSA-N
M.W :	217.26	Pubchem ID :	34175450
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.15
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.09
TPSA :	52.32 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) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	2.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.299 mg/ml ; 0.00138 mol/l
Class :	Soluble
Log S (Ali) :	-3.49
Solubility :	0.0698 mg/ml ; 0.000321 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.428 mg/ml ; 0.00197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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