(R)-1-(4-((Trifluoromethyl)thio)phenyl)ethanamine hydrochloride

Introduction

CAS No. :	1800240-39-4	MDL No. :	MFCD24418250
Formula :	C9H11ClF3NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FATBLICFSRIJRR-FYZOBXCZSA-N
M.W :	257.70	Pubchem ID :	91844850
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.8
TPSA :	51.32 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) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.7
Log Po/w (WLOGP) :	5.06
Log Po/w (MLOGP) :	3.19
Log Po/w (SILICOS-IT) :	2.73
Consensus Log Po/w :	2.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.87
Solubility :	0.035 mg/ml ; 0.000136 mol/l
Class :	Soluble
Log S (Ali) :	-4.47
Solubility :	0.00876 mg/ml ; 0.000034 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.48
Solubility :	0.0857 mg/ml ; 0.000333 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

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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