(Z)-Methyl 2-acetamido-3-phenylacrylate

Introduction

CAS No. :	60676-51-9	MDL No. :	MFCD00452767
Formula :	C12H13NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	USKHBABPFFAKJD-FLIBITNWSA-N
M.W :	219.24	Pubchem ID :	9964506
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.05
TPSA :	55.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	1.23
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	1.59
Consensus Log Po/w :	1.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	1.56 mg/ml ; 0.0071 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	0.947 mg/ml ; 0.00432 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.241 mg/ml ; 0.0011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

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

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