Canonical Smiles : C(Cc(=O)N)C(C(=O)O)N
Inchi Key : Zdxpyrjpndtmrx-Vkhmyheasa-N
IUPAC : (2S)-2,5-Diamino-5-Oxopentanoic Acid
Pubchem ID : 5961
Smiles : NC(=O)CCC(N)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 146.07
Volume : 138.128
Density : 1.057
nHA : 5
nHD : 5
nRot : 4
nRing : 0
Max Ring : 0
nHet: 5
fChar : 0
nRig : 2
Flexibility : 2
Stereo Centers : 1
TPSA : 106.41
logS : -1.023
logP: -3.488
logD7.4 : -1.169
ABSORPTION
Caco-2 Permeability : -6.06
MDCK Permeability : 0.00411815
Pgp-inhibitor : 0.002
Pgp-substrate : 0.641
HIA : 0.007
F20% : 0.003
F30% : 0.002
DISTRIBUTION
PPB : 0.0761812
VD : 0.401
BBB Penetration : 0.659
Fu : 0.900396
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.029
CYP 2C19 inhibitor : 0.035
CYP 2C19 substrate : 0.044
CYP 2C9 inhibitor : 0.024
CYP 2C9 substrate : 0.144
CYP 2D6 inhibitor : 0.031
CYP 2D6 substrate : 0.143
CYP 3A4 inhibitor : 0.009
CYP 3A4 substrate : 0.021
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MEDICINAL CHEMISTRY
QED : 0.456
SAscore : 2.427
Fsp : 0.6
MCE-18 : 3
NPscore : 0.892
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 : 0.019
H-HT : 0.044
DILI : 0.01
AMES Toxicity : 0.033
Rat Oral Acute Toxicity : 0.013
FDAMDD : 0.006
Skin Sensitization : 0.186
Carcinogencity : 0.032
Eye Corrosion : 0.004
Eye Irritation : 0.056
Respiratory Toxicity : 0.072
Bioconcentration Factor : 0.074
IGC50 : 1.879
LC50FM : 2.344
LC50DM : 2.991
NR-AR : 0.233
NR-AR-LBD: 0.005
NR-AhR : 0.007
NR-Aromatase : 0.003
NR-ER : 0.39
NR-ER-LBD : 0.247
NR-PPAR-gamma : 0.004
SR-ARE : 0.026
SR-ATAD5 : 0.005
SR-HSE : 0.007
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 : 7.472
t1/2 : 0.369
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