1234321-81-3|(Z)-Methyl 3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate

Introduction

CAS No. :	1234321-81-3	MDL No. :	MFCD20528894
Formula :	C13H12F3NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IZFJPBWBAPIUAN-UITAMQMPSA-N
M.W :	287.23	Pubchem ID :	46836578
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.23
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.94
TPSA :	55.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.95
Log Po/w (XLOGP3) :	2.32
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	2.83
Log Po/w (SILICOS-IT) :	3.33
Consensus Log Po/w :	2.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.355 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.217 mg/ml ; 0.000755 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.19
Solubility :	0.0186 mg/ml ; 0.0000647 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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