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Details of : D,L-Aminobutyric-Acid
Canonical Smiles : Ccc(C(=O)O)N
Inchi Key : Qwckqjziflgmsd-Uhfffaoysa-N
IUPAC : 2-Aminobutanoic Acid
Pubchem ID : 6657
Smiles : CCC(N)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 103.06
Volume : 103.681
Density : 0.994
nHA : 3
nHD : 3
nRot : 2
nRing : 0
Max Ring : 0
nHet: 3
fChar : 0
nRig : 1
Flexibility : 2
Stereo Centers : 1
TPSA : 63.32
logS : -0.295
logP: -2.582
logD7.4 : -0.849
ABSORPTION
Caco-2 Permeability : -5.664
MDCK Permeability : 0.00540878
Pgp-inhibitor : 0.001
Pgp-substrate : 0.095
HIA : 0.012
F20% : 0.002
F30% : 0.001
DISTRIBUTION
PPB : 0.0719848
VD : 0.473
BBB Penetration : 0.679
Fu : 0.893949
METABOLISM
CYP 1A2 inhibitor : 0.018
CYP 1A2 substrate : 0.06
CYP 2C19 inhibitor : 0.047
CYP 2C19 substrate : 0.063
CYP 2C9 inhibitor : 0.014
CYP 2C9 substrate : 0.351
CYP 2D6 inhibitor : 0.042
CYP 2D6 substrate : 0.244
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.049
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MEDICINAL CHEMISTRY
QED : 0.509
SAscore : 2.661
Fsp : 0.75
MCE-18 : 2
NPscore : 1.155
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 : 0.017
H-HT : 0.063
DILI : 0.013
AMES Toxicity : 0.063
Rat Oral Acute Toxicity : 0.194
FDAMDD : 0.009
Skin Sensitization : 0.239
Carcinogencity : 0.093
Eye Corrosion : 0.052
Eye Irritation : 0.226
Respiratory Toxicity : 0.482
Bioconcentration Factor : 0.249
IGC50 : 2.55
LC50FM : 2.826
LC50DM : 3.377
NR-AR : 0.437
NR-AR-LBD: 0.004
NR-AhR : 0.01
NR-Aromatase : 0.003
NR-ER : 0.324
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.005
SR-ARE : 0.018
SR-ATAD5 : 0.007
SR-HSE : 0.007
SR-MMP : 0.007
SR-p53 : 0.005
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 : 9.598
t1/2 : 0.634
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