2-Amino-2-(3-(trifluoromethyl)phenyl)acetic acid hydrochloride

Introduction

CAS No. :	1134915-25-5	MDL No. :	MFCD07371458
Formula :	C9H9ClF3NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SECHOAVQAILTSH-UHFFFAOYSA-N
M.W :	255.62	Pubchem ID :	24730353
Synonyms :	2-(3-Trifluoromethylphenyl)glycine hydrochloride	Chemical Name :	2-Amino-2-(3-(trifluoromethyl)phenyl)acetic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.66
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 :	Yes
Log Kp (skin permeation) :	-7.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.01
Log Po/w (WLOGP) :	3.42
Log Po/w (MLOGP) :	-0.11
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.5
Solubility :	8.12 mg/ml ; 0.0318 mol/l
Class :	Very soluble
Log S (Ali) :	-0.87
Solubility :	34.4 mg/ml ; 0.135 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.35
Solubility :	1.13 mg/ml ; 0.00443 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.21

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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