(S,E)-Methyl 2-amino-4-(4-fluorophenyl)but-3-enoate hydrochloride

Introduction

CAS No. :	2209078-25-9	MDL No. :	MFCD22573746
Formula :	C11H13ClFNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CKMPEKCUTAEYSV-SZZWBKDQSA-N
M.W :	245.68	Pubchem ID :	71742146
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.87
TPSA :	52.32 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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.45
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.295 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.158 mg/ml ; 0.000642 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.71 mg/ml ; 0.00289 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.84

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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