4-(Trifluoromethyl)-L-phenylalanine

Introduction

CAS No. :	114926-38-4	MDL No. :	MFCD00044946
Formula :	C10H10F3NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CRFFPDBJLGAGQL-QMMMGPOBSA-N
M.W :	233.19	Pubchem ID :	2761501
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.5
TPSA :	63.32 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) :	-8.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	-0.64
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	-0.11
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.9
Solubility :	29.6 mg/ml ; 0.127 mol/l
Class :	Very soluble
Log S (Ali) :	-0.22
Solubility :	142.0 mg/ml ; 0.607 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.406 mg/ml ; 0.00174 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

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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