Canonical Smiles : C(Cc(=O)O)C(C(=O)O)N
Inchi Key : Whuutdbjxjrkmk-Vkhmyheasa-N
IUPAC : (2S)-2-Aminopentanedioic Acid
Pubchem ID : 33032
Smiles : NC(CCC(=O)O)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 147.05
Volume : 135.921
Density : 1.082
nHA : 5
nHD : 4
nRot : 4
nRing : 0
Max Ring : 0
nHet: 5
fChar : 0
nRig : 2
Flexibility : 2
Stereo Centers : 1
TPSA : 100.62
logS : -1.092
logP: -3.725
logD7.4 : -0.644
ABSORPTION
Caco-2 Permeability : -6.077
MDCK Permeability : 0.00717528
Pgp-inhibitor : 0
Pgp-substrate : 0.062
HIA : 0.023
F20% : 0.002
F30% : 0.002
DISTRIBUTION
PPB : 0.106386
VD : 0.316
BBB Penetration : 0.426
Fu : 0.806435
METABOLISM
CYP 1A2 inhibitor : 0.004
CYP 1A2 substrate : 0.022
CYP 2C19 inhibitor : 0.034
CYP 2C19 substrate : 0.04
CYP 2C9 inhibitor : 0.02
CYP 2C9 substrate : 0.423
CYP 2D6 inhibitor : 0.035
CYP 2D6 substrate : 0.139
CYP 3A4 inhibitor : 0.015
CYP 3A4 substrate : 0.005
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MEDICINAL CHEMISTRY
QED : 0.486
SAscore : 2.321
Fsp : 0.6
MCE-18 : 3
NPscore : 1.316
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 : 0.011
H-HT : 0.053
DILI : 0.013
AMES Toxicity : 0.03
Rat Oral Acute Toxicity : 0.016
FDAMDD : 0.008
Skin Sensitization : 0.138
Carcinogencity : 0.061
Eye Corrosion : 0.006
Eye Irritation : 0.113
Respiratory Toxicity : 0.056
Bioconcentration Factor : 0.004
IGC50 : 2.408
LC50FM : 3.338
LC50DM : 3.337
NR-AR : 0.127
NR-AR-LBD: 0.045
NR-AhR : 0.013
NR-Aromatase : 0.005
NR-ER : 0.109
NR-ER-LBD : 0.086
NR-PPAR-gamma : 0.03
SR-ARE : 0.034
SR-ATAD5 : 0.006
SR-HSE : 0.007
SR-MMP : 0.013
SR-p53 : 0.009
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 : 8.082
t1/2 : 0.675
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