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Details of : Flavylium perchlorate
Canonical Smiles : C1=CC=C(C=C1)C2=[O+]C3=CC=CC=C3C=C2.[O-]Cl(=O)(=O)=O
Inchi Key : CSMWYVFOQHXFMR-UHFFFAOYSA-M
IUPAC : 2-phenylchromenylium;perchlorate
Pubchem ID : 145857
Smiles : c1ccc(-c2ccc3ccccc3[o+]2)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 207.08
Volume : 231.344
Density : 0.895
nHA : 1
nHD : 0
nRot : 1
nRing : 3
Max Ring : 10
nHet: 1
fChar : 1
nRig : 17
Flexibility : 0.059
Stereo Centers : 0
TPSA : 11.3
logS : -5.914
logP: 4.672
logD7.4 : 3.995
ABSORPTION
Caco-2 Permeability : -4.582
MDCK Permeability : 0.0000154181
Pgp-inhibitor : 0.46
Pgp-substrate : 0.087
HIA : 0.004
F20% : 0.996
F30% : 0.896
DISTRIBUTION
PPB : 0.986481
VD : 0.898
BBB Penetration : 0.104
Fu : 0.0188358
METABOLISM
CYP 1A2 inhibitor : 0.991
CYP 1A2 substrate : 0.688
CYP 2C19 inhibitor : 0.821
CYP 2C19 substrate : 0.236
CYP 2C9 inhibitor : 0.391
CYP 2C9 substrate : 0.521
CYP 2D6 inhibitor : 0.807
CYP 2D6 substrate : 0.415
CYP 3A4 inhibitor : 0.114
CYP 3A4 substrate : 0.288
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MEDICINAL CHEMISTRY
QED : 0.539
SAscore : 2.362
Fsp : 0
MCE-18 : 13
NPscore : 0.574
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.1
H-HT : 0.036
DILI : 0.907
AMES Toxicity : 0.634
Rat Oral Acute Toxicity : 0.479
FDAMDD : 0.06
Skin Sensitization : 0.179
Carcinogencity : 0.786
Eye Corrosion : 0.058
Eye Irritation : 0.981
Respiratory Toxicity : 0.04
Bioconcentration Factor : 2.798
IGC50 : 4.604
LC50FM : 5.353
LC50DM : 5.464
NR-AR : 0.028
NR-AR-LBD: 0.027
NR-AhR : 0.351
NR-Aromatase : 0.136
NR-ER : 0.927
NR-ER-LBD : 0.209
NR-PPAR-gamma : 0.015
SR-ARE : 0.623
SR-ATAD5 : 0.901
SR-HSE : 0.034
SR-MMP : 0.411
SR-p53 : 0.043
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 0
EXCRETION
CL : 7.215
t1/2 : 0.213
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