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Details of : L-Aminobutyric-Acid
Canonical Smiles : Ccccc(C(=O)[O-])[Nh3+].Ccc(C(=O)[O-])[Nh3+]
Inchi Key : Yuovhsfkxhqysr-Xmzrbhtfsa-N
IUPAC : (2S)-2-Azaniumylbutanoate;(2R)-2-Azaniumylhexanoate
Pubchem ID : 139197680
Smiles : CCCCC(N)C(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 131.09
Volume : 138.273
Density : 0.948
nHA : 3
nHD : 3
nRot : 4
nRing : 0
Max Ring : 0
nHet: 3
fChar : 0
nRig : 1
Flexibility : 4
Stereo Centers : 1
TPSA : 63.32
logS : -1.328
logP: -1.652
logD7.4 : 0.125
ABSORPTION
Caco-2 Permeability : -5.357
MDCK Permeability : 0.00293047
Pgp-inhibitor : 0.002
Pgp-substrate : 0.025
HIA : 0.059
F20% : 0.002
F30% : 0.001
DISTRIBUTION
PPB : 0.186026
VD : 0.509
BBB Penetration : 0.702
Fu : 0.81678
METABOLISM
CYP 1A2 inhibitor : 0.032
CYP 1A2 substrate : 0.074
CYP 2C19 inhibitor : 0.054
CYP 2C19 substrate : 0.105
CYP 2C9 inhibitor : 0.01
CYP 2C9 substrate : 0.39
CYP 2D6 inhibitor : 0.065
CYP 2D6 substrate : 0.274
CYP 3A4 inhibitor : 0.014
CYP 3A4 substrate : 0.045
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MEDICINAL CHEMISTRY
QED : 0.587
SAscore : 2.271
Fsp : 0.833
MCE-18 : 2
NPscore : 1.174
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 : 0.025
H-HT : 0.074
DILI : 0.013
AMES Toxicity : 0.02
Rat Oral Acute Toxicity : 0.448
FDAMDD : 0.011
Skin Sensitization : 0.305
Carcinogencity : 0.102
Eye Corrosion : 0.043
Eye Irritation : 0.191
Respiratory Toxicity : 0.532
Bioconcentration Factor : 0.314
IGC50 : 2.649
LC50FM : 2.685
LC50DM : 3.39
NR-AR : 0.464
NR-AR-LBD: 0.003
NR-AhR : 0.014
NR-Aromatase : 0.005
NR-ER : 0.103
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.007
SR-ARE : 0.021
SR-ATAD5 : 0.007
SR-HSE : 0.014
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 : 8.958
t1/2 : 0.632
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