(R)-1-(2-Methyl-3-(trifluoromethyl)phenyl)ethanamine

Introduction

CAS No. :	1212862-77-5	MDL No. :	MFCD09414808
Formula :	C10H12F3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UKOXKUZZWGITQE-SSDOTTSWSA-N
M.W :	203.20	Pubchem ID :	130786332
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.89
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	2.43
Log Po/w (WLOGP) :	3.86
Log Po/w (MLOGP) :	3.19
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	2.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.31 mg/ml ; 0.00153 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.488 mg/ml ; 0.0024 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.0359 mg/ml ; 0.000177 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Danger	Class:	8
Precautionary Statements:	P210-P264-P280-P301+P330+P331-P304+P340-P305+P351+P338-P310-P363-P370+P378-P403+P235-P501	UN#:	2735
Hazard Statements:	H227-H314	Packing Group:	Ⅲ
GHS Pictogram:

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