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Details of : Beta-Aminobutyric-Acid
Canonical Smiles : CC(CC(=O)O)NC(C)C1=CC=CC=C1
Inchi Key : HMITUJGNRCASQV-RGURZIINSA-N
IUPAC : (3S)-3-(1-phenylethylamino)butanoic acid
Pubchem ID : 69228709
Smiles : CC(CC(=O)O)NC(C)C1=CC=CC=C1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 207.13
Volume : 225.583
Density : 0.918
nHA : 3
nHD : 2
nRot : 5
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 7
Flexibility : 0.714
Stereo Centers : 2
TPSA : 49.33
logS : -1.179
logP: -0.605
logD7.4 : 0.863
ABSORPTION
Caco-2 Permeability : -5.16
MDCK Permeability : 0.0000212244
Pgp-inhibitor : 0
Pgp-substrate : 0.003
HIA : 0.01
F20% : 0.002
F30% : 0.001
DISTRIBUTION
PPB : 0.229446
VD : 0.499
BBB Penetration : 0.143
Fu : 0.674876
METABOLISM
CYP 1A2 inhibitor : 0.048
CYP 1A2 substrate : 0.172
CYP 2C19 inhibitor : 0.029
CYP 2C19 substrate : 0.256
CYP 2C9 inhibitor : 0.011
CYP 2C9 substrate : 0.774
CYP 2D6 inhibitor : 0.05
CYP 2D6 substrate : 0.784
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.234
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MEDICINAL CHEMISTRY
QED : 0.778
SAscore : 2.495
Fsp : 0.417
MCE-18 : 14
NPscore : -0.427
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.025
H-HT : 0.718
DILI : 0.267
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.306
FDAMDD : 0.267
Skin Sensitization : 0.102
Carcinogencity : 0.067
Eye Corrosion : 0.014
Eye Irritation : 0.025
Respiratory Toxicity : 0.843
Bioconcentration Factor : 0.375
IGC50 : 2.462
LC50FM : 2.976
LC50DM : 3.381
NR-AR : 0.007
NR-AR-LBD: 0.002
NR-AhR : 0.012
NR-Aromatase : 0.003
NR-ER : 0.167
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.009
SR-ARE : 0.029
SR-ATAD5 : 0.006
SR-HSE : 0.007
SR-MMP : 0.007
SR-p53 : 0.007
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.419
t1/2 : 0.685
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