2-(4-(Trifluoromethoxy)phenyl)ethanamine

Introduction

CAS No. :	170015-99-3	MDL No. :	MFCD06212783
Formula :	C9H10F3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HHLGARPFXWIYTE-UHFFFAOYSA-N
M.W :	205.18	Pubchem ID :	10632040
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.61
TPSA :	35.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	3.35
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	2.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.419 mg/ml ; 0.00204 mol/l
Class :	Soluble
Log S (Ali) :	-2.8
Solubility :	0.323 mg/ml ; 0.00158 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.48
Solubility :	0.0678 mg/ml ; 0.00033 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.28

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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