3-Amino-3-[3-(trifluoromethyl)phenyl]propanoic acid

Introduction

CAS No. :	143438-91-9	MDL No. :	MFCD02653329
Formula :	C10H10F3NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WZXBASRNQXYUIP-UHFFFAOYSA-N
M.W :	233.19	Pubchem ID :	2783053
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) :	-8.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	-0.52
Log Po/w (WLOGP) :	3.01
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.97
Solubility :	24.9 mg/ml ; 0.107 mol/l
Class :	Very soluble
Log S (Ali) :	-0.34
Solubility :	106.0 mg/ml ; 0.456 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 :	2.01

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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