(S)-2,2,2-Trifluoro-1-phenylethanamine hydrochloride

Introduction

CAS No. :	128404-37-5	MDL No. :	MFCD07776797
Formula :	C8H9ClF3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LCQGOISHUDYBOS-FJXQXJEOSA-N
M.W :	211.61	Pubchem ID :	42614382
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.08
TPSA :	26.02 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) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.73
Log Po/w (WLOGP) :	3.99
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	2.3

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.175 mg/ml ; 0.000829 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.248 mg/ml ; 0.00117 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.227 mg/ml ; 0.00107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

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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