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Details of : Nicotianamine
Canonical Smiles : C1CN(C1C(=O)O)CCC(C(=O)O)NCCC(C(=O)O)N
Inchi Key : KRGPXXHMOXVMMM-CIUDSAMLSA-N
IUPAC : (2S)-1-[(3S)-3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid
Pubchem ID : 9882882
Smiles : C1CN(C1C(=O)O)CCC(C(=O)O)NCCC(C(=O)O)N
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 303.14
Volume : 285.374
Density : 1.062
nHA : 9
nHD : 6
nRot : 10
nRing : 1
Max Ring : 4
nHet: 9
fChar : 0
nRig : 7
Flexibility : 1.429
Stereo Centers : 3
TPSA : 153.19
logS : -1.693
logP: -5.225
logD7.4 : -0.654
ABSORPTION
Caco-2 Permeability : -6.548
MDCK Permeability : 0.00206063
Pgp-inhibitor : 0
Pgp-substrate : 0.039
HIA : 0.984
F20% : 0.002
F30% : 0.14
DISTRIBUTION
PPB : 0.097073
VD : 0.606
BBB Penetration : 0.371
Fu : 0.914973
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.009
CYP 2C19 inhibitor : 0.02
CYP 2C19 substrate : 0.035
CYP 2C9 inhibitor : 0.006
CYP 2C9 substrate : 0.056
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.154
CYP 3A4 inhibitor : 0.002
CYP 3A4 substrate : 0
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MEDICINAL CHEMISTRY
QED : 0.32
SAscore : 3.467
Fsp : 0.75
MCE-18 : 22.857
NPscore : 0.325
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.06
DILI : 0.01
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.003
FDAMDD : 0.007
Skin Sensitization : 0.174
Carcinogencity : 0.028
Eye Corrosion : 0.003
Eye Irritation : 0.034
Respiratory Toxicity : 0.054
Bioconcentration Factor : -0.287
IGC50 : 2.492
LC50FM : 3.723
LC50DM : 3.376
NR-AR : 0.583
NR-AR-LBD: 0.013
NR-AhR : 0.007
NR-Aromatase : 0.002
NR-ER : 0.248
NR-ER-LBD : 0.037
NR-PPAR-gamma : 0.005
SR-ARE : 0.066
SR-ATAD5 : 0.017
SR-HSE : 0.004
SR-MMP : 0.005
SR-p53 : 0.092
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 : 4.942
t1/2 : 0.55
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