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Details of : Celosianin I
Canonical Smiles : Oc[C@H]1O[C@@H](Oc2Cc3C[C@H](N(C=Cc4=Cc(=N[C@@H](C4)C(=O)O)C(=O)O)C3Cc2O)C(=O)O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2Oc(=O)/C=C/C2Ccc(O)Cc2)C(=O)O)[C@@H](O)[C@@H]1O
Inchi Key : Ronayndjlucgbs-Kdeizmslsa-N
IUPAC :
Pubchem ID : 23601223
Smiles : O=C(C=Cc1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@H](O)C(C(=O)O)O[C@H]1O[C@H]1[C@H](Oc2cc3c(cc2O)N(C=Cc2cc(C(=O)O)nc(C(O)O)c2)C(C(=O)O)C3)O[C@H](CO)[C@@H](O)[C@@H]1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 872.21
Volume : 798.803
Density : 1.092
nHA : 23
nHD : 12
nRot : 15
nRing : 6
Max Ring : 9
nHet: 23
fChar : 0
nRig : 40
Flexibility : 0.375
Stereo Centers : 11
TPSA : 373.32
logS : -2.341
logP: 0.35
logD7.4 : 0.208
ABSORPTION
Caco-2 Permeability : -7.202
MDCK Permeability : 0.0000348763
Pgp-inhibitor : 0
Pgp-substrate : 0.947
HIA : 0.941
F20% : 0.937
F30% : 1
DISTRIBUTION
PPB : 0.914046
VD : 0.585
BBB Penetration : 0.13
Fu : 0.146116
METABOLISM
CYP 1A2 inhibitor : 0.028
CYP 1A2 substrate : 0.001
CYP 2C19 inhibitor : 0.016
CYP 2C19 substrate : 0.023
CYP 2C9 inhibitor : 0.006
CYP 2C9 substrate : 0.05
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.053
CYP 3A4 inhibitor : 0.018
CYP 3A4 substrate : 0
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MEDICINAL CHEMISTRY
QED : 0.047
SAscore : 5.723
Fsp : 0.359
MCE-18 : 151.925
NPscore : 1.314
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 5
BMS Rule : 3
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.039
H-HT : 0.481
DILI : 0.987
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.002
FDAMDD : 0.017
Skin Sensitization : 0.038
Carcinogencity : 0.017
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.036
Bioconcentration Factor : -0.002
IGC50 : 1.929
LC50FM : 3.924
LC50DM : 3.393
NR-AR : 0.696
NR-AR-LBD: 0.839
NR-AhR : 0.147
NR-Aromatase : 0.088
NR-ER : 0.578
NR-ER-LBD : 0.043
NR-PPAR-gamma : 0.022
SR-ARE : 0.014
SR-ATAD5 : 0.031
SR-HSE : 0.011
SR-MMP : 0.192
SR-p53 : 0.41
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 8
Non Biodegradable Rule : 2
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 6
EXCRETION
CL : 1.295
t1/2 : 0.936
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