Canonical Smiles : C(C(C(=O)O)N)C(=O)N
Inchi Key : DCXYFEDJOCDNAF-UHFFFAOYSA-N
IUPAC : 2,4-diamino-4-oxobutanoic acid
Pubchem ID : 236
Smiles : NC(=O)CC(N)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 132.05
Volume : 120.832
Density : 1.093
nHA : 5
nHD : 5
nRot : 3
nRing : 0
Max Ring : 0
nHet: 5
fChar : 0
nRig : 2
Flexibility : 1.5
Stereo Centers : 1
TPSA : 106.41
logS : -0.984
logP: -3.446
logD7.4 : -1.237
ABSORPTION
Caco-2 Permeability : -6.156
MDCK Permeability : 0.0046182
Pgp-inhibitor : 0.001
Pgp-substrate : 0.843
HIA : 0.007
F20% : 0.003
F30% : 0.001
DISTRIBUTION
PPB : 0.0786116
VD : 0.366
BBB Penetration : 0.68
Fu : 0.906014
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.032
CYP 2C19 inhibitor : 0.035
CYP 2C19 substrate : 0.046
CYP 2C9 inhibitor : 0.011
CYP 2C9 substrate : 0.199
CYP 2D6 inhibitor : 0.03
CYP 2D6 substrate : 0.141
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.021
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MEDICINAL CHEMISTRY
QED : 0.424
SAscore : 2.516
Fsp : 0.5
MCE-18 : 3
NPscore : 0.801
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 : 0.018
H-HT : 0.047
DILI : 0.014
AMES Toxicity : 0.03
Rat Oral Acute Toxicity : 0.017
FDAMDD : 0.005
Skin Sensitization : 0.208
Carcinogencity : 0.026
Eye Corrosion : 0.004
Eye Irritation : 0.076
Respiratory Toxicity : 0.078
Bioconcentration Factor : 0.034
IGC50 : 1.95
LC50FM : 2.513
LC50DM : 2.884
NR-AR : 0.108
NR-AR-LBD: 0.006
NR-AhR : 0.006
NR-Aromatase : 0.002
NR-ER : 0.197
NR-ER-LBD : 0.088
NR-PPAR-gamma : 0.007
SR-ARE : 0.038
SR-ATAD5 : 0.004
SR-HSE : 0.005
SR-MMP : 0.006
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 : 7.664
t1/2 : 0.395
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