(S)-Methyl 2-amino-2-(3-fluoro-4-(trifluoromethyl)phenyl)acetate hydrochloride

Introduction

CAS No. :	2061996-78-7	MDL No. :	MFCD24420964
Formula :	C10H10ClF4NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VXVAIOKUHJANNX-QRPNPIFTSA-N
M.W :	287.64	Pubchem ID :	127264650
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.94
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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	4.07
Log Po/w (MLOGP) :	2.79
Log Po/w (SILICOS-IT) :	2.57
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.144 mg/ml ; 0.0005 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.104 mg/ml ; 0.000362 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.133 mg/ml ; 0.000463 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
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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