(R)-2,2,2-Trifluoro-1-phenylethanamine

Introduction

CAS No. :	22038-85-3	MDL No. :	MFCD06738691
Formula :	C8H8F3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DZCAUMADOBDJJH-SSDOTTSWSA-N
M.W :	175.15	Pubchem ID :	11789718
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.11
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) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	3.18
Log Po/w (MLOGP) :	2.34
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	2.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	0.73 mg/ml ; 0.00417 mol/l
Class :	Soluble
Log S (Ali) :	-2.1
Solubility :	1.39 mg/ml ; 0.00794 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.188 mg/ml ; 0.00107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.21

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P301+P330+P331-P302+P352-P304+P340-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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