Canonical Smiles : CC1=CC(C(CC1)C(=C)C)C2=C(C=C(C3=C2OC=C(C3=O)C4=CC=C(C=C4)O)O)O
Inchi Key : LRYZMDSDXSWBMU-ZWKOTPCHSA-N
IUPAC : 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]chromen-4-one
Pubchem ID : 15231941
Smiles : CC1=CC(C(CC1)C(=C)C)C2=C(C=C(C3=C2OC=C(C3=O)C4=CC=C(C=C4)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 404.16
Volume : 424.317
Density : 0.952
nHA : 5
nHD : 3
nRot : 3
nRing : 4
Max Ring : 10
nHet: 5
fChar : 0
nRig : 25
Flexibility : 0.12
Stereo Centers : 2
TPSA : 90.9
logS : -3.074
logP: 5.131
logD7.4 : 3.317
ABSORPTION
Caco-2 Permeability : -4.758
MDCK Permeability : 0.0000113724
Pgp-inhibitor : 0.094
Pgp-substrate : 0.01
HIA : 0.006
F20% : 0.818
F30% : 0.037
DISTRIBUTION
PPB : 0.982397
VD : 0.647
BBB Penetration : 0.004
Fu : 0.009856
METABOLISM
CYP 1A2 inhibitor : 0.805
CYP 1A2 substrate : 0.737
CYP 2C19 inhibitor : 0.911
CYP 2C19 substrate : 0.059
CYP 2C9 inhibitor : 0.786
CYP 2C9 substrate : 0.945
CYP 2D6 inhibitor : 0.707
CYP 2D6 substrate : 0.614
CYP 3A4 inhibitor : 0.265
CYP 3A4 substrate : 0.17
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MEDICINAL CHEMISTRY
QED : 0.495
SAscore : 3.732
Fsp : 0.24
MCE-18 : 81.452
NPscore : 2.022
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.046
H-HT : 0.721
DILI : 0.854
AMES Toxicity : 0.25
Rat Oral Acute Toxicity : 0.796
FDAMDD : 0.891
Skin Sensitization : 0.624
Carcinogencity : 0.157
Eye Corrosion : 0.003
Eye Irritation : 0.229
Respiratory Toxicity : 0.584
Bioconcentration Factor : 1.427
IGC50 : 5.134
LC50FM : 6.826
LC50DM : 6.981
NR-AR : 0.022
NR-AR-LBD: 0.303
NR-AhR : 0.967
NR-Aromatase : 0.914
NR-ER : 0.921
NR-ER-LBD : 0.982
NR-PPAR-gamma : 0.957
SR-ARE : 0.925
SR-ATAD5 : 0.491
SR-HSE : 0.852
SR-MMP : 0.974
SR-p53 : 0.909
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.209
t1/2 : 0.22
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