(S)-1-(3,5-Bis(trifluoromethyl)phenyl)ethanamine

Introduction

CAS No. :	127733-40-8	MDL No. :	MFCD03093013
Formula :	C10H9F6N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PFVWEAYXWZFSSK-YFKPBYRVSA-N
M.W :	257.18	Pubchem ID :	1512509
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.93
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	2.95
Log Po/w (WLOGP) :	5.72
Log Po/w (MLOGP) :	3.87
Log Po/w (SILICOS-IT) :	3.74
Consensus Log Po/w :	3.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.113 mg/ml ; 0.00044 mol/l
Class :	Soluble
Log S (Ali) :	-3.16
Solubility :	0.178 mg/ml ; 0.000694 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.25
Solubility :	0.0144 mg/ml ; 0.0000561 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.05

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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