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Details of : Aspartic Acid
Canonical Smiles : C(C(C(=O)O)N)C(=O)O
Inchi Key : CKLJMWTZIZZHCS-REOHCLBHSA-N
IUPAC : (2S)-2-aminobutanedioic acid
Pubchem ID : 5960
Smiles : NC(CC(=O)O)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 133.04
Volume : 118.625
Density : 1.122
nHA : 5
nHD : 4
nRot : 3
nRing : 0
Max Ring : 0
nHet: 5
fChar : 0
nRig : 2
Flexibility : 1.5
Stereo Centers : 1
TPSA : 100.62
logS : -1.137
logP: -3.721
logD7.4 : -0.79
ABSORPTION
Caco-2 Permeability : -6.173
MDCK Permeability : 0.00759793
Pgp-inhibitor : 0
Pgp-substrate : 0.056
HIA : 0.012
F20% : 0.001
F30% : 0.001
DISTRIBUTION
PPB : 0.0995225
VD : 0.289
BBB Penetration : 0.358
Fu : 0.842221
METABOLISM
CYP 1A2 inhibitor : 0.004
CYP 1A2 substrate : 0.023
CYP 2C19 inhibitor : 0.039
CYP 2C19 substrate : 0.042
CYP 2C9 inhibitor : 0.013
CYP 2C9 substrate : 0.511
CYP 2D6 inhibitor : 0.037
CYP 2D6 substrate : 0.134
CYP 3A4 inhibitor : 0.016
CYP 3A4 substrate : 0.006
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MEDICINAL CHEMISTRY
QED : 0.452
SAscore : 2.412
Fsp : 0.5
MCE-18 : 3
NPscore : 1.08
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 : 0.009
H-HT : 0.085
DILI : 0.015
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.031
FDAMDD : 0.006
Skin Sensitization : 0.158
Carcinogencity : 0.044
Eye Corrosion : 0.026
Eye Irritation : 0.205
Respiratory Toxicity : 0.086
Bioconcentration Factor : -0.02
IGC50 : 2.403
LC50FM : 3.439
LC50DM : 3.241
NR-AR : 0.022
NR-AR-LBD: 0.037
NR-AhR : 0.012
NR-Aromatase : 0.005
NR-ER : 0.059
NR-ER-LBD : 0.027
NR-PPAR-gamma : 0.051
SR-ARE : 0.089
SR-ATAD5 : 0.005
SR-HSE : 0.006
SR-MMP : 0.017
SR-p53 : 0.011
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 : 9.451
t1/2 : 0.667
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