Canonical Smiles : CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C2CC(=O)C3=C(C=C(C=C3O2)O)O)C
Inchi Key : LQHKFMYWTKORCE-QFIPXVFZSA-N
IUPAC : (2S)-5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
Pubchem ID : 442153
Smiles : CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C2CC(=O)C3=C(C=C(C=C3O2)O)O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 408.19
Volume : 435.51
Density : 0.937
nHA : 5
nHD : 3
nRot : 5
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 20
Flexibility : 0.25
Stereo Centers : 1
TPSA : 86.99
logS : -3.746
logP: 6.16
logD7.4 : 4.088
ABSORPTION
Caco-2 Permeability : -4.82
MDCK Permeability : 0.0000137444
Pgp-inhibitor : 0.495
Pgp-substrate : 0.048
HIA : 0.007
F20% : 0.996
F30% : 0.984
DISTRIBUTION
PPB : 0.957315
VD : 1.658
BBB Penetration : 0.011
Fu : 0.0395265
METABOLISM
CYP 1A2 inhibitor : 0.64
CYP 1A2 substrate : 0.32
CYP 2C19 inhibitor : 0.96
CYP 2C19 substrate : 0.063
CYP 2C9 inhibitor : 0.915
CYP 2C9 substrate : 0.927
CYP 2D6 inhibitor : 0.933
CYP 2D6 substrate : 0.422
CYP 3A4 inhibitor : 0.623
CYP 3A4 substrate : 0.147
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MEDICINAL CHEMISTRY
QED : 0.567
SAscore : 3.532
Fsp : 0.32
MCE-18 : 65.545
NPscore : 1.9
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.035
H-HT : 0.839
DILI : 0.744
AMES Toxicity : 0.043
Rat Oral Acute Toxicity : 0.631
FDAMDD : 0.922
Skin Sensitization : 0.94
Carcinogencity : 0.101
Eye Corrosion : 0.003
Eye Irritation : 0.82
Respiratory Toxicity : 0.844
Bioconcentration Factor : 1.87
IGC50 : 5.427
LC50FM : 7.162
LC50DM : 6.605
NR-AR : 0.02
NR-AR-LBD: 0.13
NR-AhR : 0.909
NR-Aromatase : 0.393
NR-ER : 0.786
NR-ER-LBD : 0.84
NR-PPAR-gamma : 0.963
SR-ARE : 0.915
SR-ATAD5 : 0.442
SR-HSE : 0.925
SR-MMP : 0.977
SR-p53 : 0.926
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 20.398
t1/2 : 0.359
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