2,2,2-Trifluoro-1-(o-tolyl)ethanamine hydrochloride

Introduction

CAS No. :	315-43-5	MDL No. :	MFCD22581454
Formula :	C9H11ClF3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IWPCTLVNAZQVOX-UHFFFAOYSA-N
M.W :	225.64	Pubchem ID :	131877622
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.04
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	4.3
Log Po/w (MLOGP) :	2.92
Log Po/w (SILICOS-IT) :	2.61
Consensus Log Po/w :	2.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.0961 mg/ml ; 0.000426 mol/l
Class :	Soluble
Log S (Ali) :	-3.3
Solubility :	0.112 mg/ml ; 0.000496 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.098 mg/ml ; 0.000435 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

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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