(S)-1-(3-Fluoro-4-(trifluoromethyl)phenyl)ethanamine

Introduction

CAS No. :	1241683-05-5	MDL No. :	MFCD06762189
Formula :	C9H9F4N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JGOIWTAAYYAMKP-YFKPBYRVSA-N
M.W :	207.17	Pubchem ID :	71075071
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.88
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 :	No
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	4.11
Log Po/w (MLOGP) :	3.32
Log Po/w (SILICOS-IT) :	3.06
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) :	-2.68
Solubility :	0.436 mg/ml ; 0.00211 mol/l
Class :	Soluble
Log S (Ali) :	-2.35
Solubility :	0.927 mg/ml ; 0.00447 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0468 mg/ml ; 0.000226 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Danger	Class:	8
Precautionary Statements:	P210-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405-P501	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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