Canonical Smiles : CC1(C=CC2=C(O1)C(=C3C(=C2O)C=C(C(=O)O3)C(C)(C)C=C)C(C)(C)C=C)C
Inchi Key : LMEKIDFKWUPZGE-UHFFFAOYSA-N
IUPAC : 5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one
Pubchem ID : 5315945
Smiles : CC1(C=CC2=C(O1)C(=C3C(=C2O)C=C(C(=O)O3)C(C)(C)C=C)C(C)(C)C=C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 380.2
Volume : 412.06
Density : 0.923
nHA : 4
nHD : 1
nRot : 4
nRing : 3
Max Ring : 14
nHet: 4
fChar : 0
nRig : 19
Flexibility : 0.211
Stereo Centers : 0
TPSA : 59.67
logS : -4.211
logP: 6.346
logD7.4 : 4.807
ABSORPTION
Caco-2 Permeability : -4.799
MDCK Permeability : 0.0000203292
Pgp-inhibitor : 1
Pgp-substrate : 0
HIA : 0.267
F20% : 0.119
F30% : 0.047
DISTRIBUTION
PPB : 0.959865
VD : 1.303
BBB Penetration : 0.011
Fu : 0.0663629
METABOLISM
CYP 1A2 inhibitor : 0.742
CYP 1A2 substrate : 0.507
CYP 2C19 inhibitor : 0.86
CYP 2C19 substrate : 0.531
CYP 2C9 inhibitor : 0.896
CYP 2C9 substrate : 0.888
CYP 2D6 inhibitor : 0.862
CYP 2D6 substrate : 0.332
CYP 3A4 inhibitor : 0.865
CYP 3A4 substrate : 0.511
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MEDICINAL CHEMISTRY
QED : 0.553
SAscore : 3.713
Fsp : 0.375
MCE-18 : 53.576
NPscore : 2.544
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.576
DILI : 0.399
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.689
FDAMDD : 0.852
Skin Sensitization : 0.532
Carcinogencity : 0.904
Eye Corrosion : 0.003
Eye Irritation : 0.328
Respiratory Toxicity : 0.909
Bioconcentration Factor : 3.042
IGC50 : 4.795
LC50FM : 5.745
LC50DM : 6.048
NR-AR : 0.002
NR-AR-LBD: 0.031
NR-AhR : 0.498
NR-Aromatase : 0.957
NR-ER : 0.264
NR-ER-LBD : 0.771
NR-PPAR-gamma : 0.951
SR-ARE : 0.856
SR-ATAD5 : 0.017
SR-HSE : 0.867
SR-MMP : 0.955
SR-p53 : 0.934
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 1.106
t1/2 : 0.054
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