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Details of : Phenylethylamine
Canonical Smiles : C1=CC=C(C=C1)CCN
Inchi Key : BHHGXPLMPWCGHP-UHFFFAOYSA-N
IUPAC : 2-phenylethanamine
Pubchem ID : 1001
Smiles : NCCc1ccccc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 121.09
Volume : 141.455
Density : 0.856
nHA : 1
nHD : 2
nRot : 2
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 6
Flexibility : 0.333
Stereo Centers : 0
TPSA : 26.02
logS : 0.232
logP: 1.285
logD7.4 : 0.97
ABSORPTION
Caco-2 Permeability : -4.763
MDCK Permeability : 0.000089064
Pgp-inhibitor : 0
Pgp-substrate : 0.009
HIA : 0.144
F20% : 0.507
F30% : 0.019
DISTRIBUTION
PPB : 0.174982
VD : 5.45
BBB Penetration : 0.947
Fu : 0.665208
METABOLISM
CYP 1A2 inhibitor : 0.837
CYP 1A2 substrate : 0.726
CYP 2C19 inhibitor : 0.111
CYP 2C19 substrate : 0.743
CYP 2C9 inhibitor : 0.014
CYP 2C9 substrate : 0.208
CYP 2D6 inhibitor : 0.722
CYP 2D6 substrate : 0.859
CYP 3A4 inhibitor : 0.021
CYP 3A4 substrate : 0.309
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MEDICINAL CHEMISTRY
QED : 0.625
SAscore : 1.292
Fsp : 0.25
MCE-18 : 4
NPscore : 0.109
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.182
H-HT : 0.332
DILI : 0.025
AMES Toxicity : 0.03
Rat Oral Acute Toxicity : 0.685
FDAMDD : 0.704
Skin Sensitization : 0.682
Carcinogencity : 0.067
Eye Corrosion : 0.985
Eye Irritation : 0.703
Respiratory Toxicity : 0.939
Bioconcentration Factor : 0.726
IGC50 : 2.898
LC50FM : 3.117
LC50DM : 3.967
NR-AR : 0.067
NR-AR-LBD: 0.009
NR-AhR : 0.029
NR-Aromatase : 0.007
NR-ER : 0.085
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.003
SR-ARE : 0.025
SR-ATAD5 : 0.01
SR-HSE : 0.228
SR-MMP : 0.009
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 8.999
t1/2 : 0.737
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