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

Introduction

CAS No. :	2098497-09-5	MDL No. :	MFCD22573747
Formula :	C12H13ClF3NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UUDUQHBJJVCBRU-SZZWBKDQSA-N
M.W :	295.69	Pubchem ID :	71742148
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.91
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) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.23
Log Po/w (WLOGP) :	4.06
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	2.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.0723 mg/ml ; 0.000244 mol/l
Class :	Soluble
Log S (Ali) :	-4.0
Solubility :	0.0295 mg/ml ; 0.0000996 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.213 mg/ml ; 0.000719 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.0

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

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