Canonical Smiles : CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC3C=C(C)C)OC)C
Inchi Key : CTAPCZWGIAZCKE-UHFFFAOYSA-N
IUPAC : 3,8-dihydroxy-10-methoxy-9-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one
Pubchem ID : 44258300
Smiles : COc1cc2oc3c(c(=O)c2c(O)c1CC=C(C)C)C(C=C(C)C)Oc1cc(O)ccc1-3
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 434.17
Volume : 450.403
Density : 0.964
nHA : 6
nHD : 2
nRot : 4
nRing : 4
Max Ring : 18
nHet: 6
fChar : 0
nRig : 24
Flexibility : 0.167
Stereo Centers : 1
TPSA : 89.13
logS : -3.119
logP: 6.036
logD7.4 : 3.527
ABSORPTION
Caco-2 Permeability : -4.826
MDCK Permeability : 0.0000119614
Pgp-inhibitor : 0.501
Pgp-substrate : 0.923
HIA : 0.073
F20% : 0.028
F30% : 0.073
DISTRIBUTION
PPB : 0.798564
VD : 1.008
BBB Penetration : 0.004
Fu : 0.149394
METABOLISM
CYP 1A2 inhibitor : 0.224
CYP 1A2 substrate : 0.774
CYP 2C19 inhibitor : 0.934
CYP 2C19 substrate : 0.159
CYP 2C9 inhibitor : 0.92
CYP 2C9 substrate : 0.96
CYP 2D6 inhibitor : 0.527
CYP 2D6 substrate : 0.51
CYP 3A4 inhibitor : 0.361
CYP 3A4 substrate : 0.18
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MEDICINAL CHEMISTRY
QED : 0.506
SAscore : 3.742
Fsp : 0.269
MCE-18 : 79.576
NPscore : 2.312
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.009
H-HT : 0.977
DILI : 0.965
AMES Toxicity : 0.671
Rat Oral Acute Toxicity : 0.393
FDAMDD : 0.123
Skin Sensitization : 0.244
Carcinogencity : 0.044
Eye Corrosion : 0.003
Eye Irritation : 0.411
Respiratory Toxicity : 0.855
Bioconcentration Factor : 1.166
IGC50 : 5.211
LC50FM : 8.226
LC50DM : 6.995
NR-AR : 0.013
NR-AR-LBD: 0.331
NR-AhR : 0.963
NR-Aromatase : 0.959
NR-ER : 0.751
NR-ER-LBD : 0.832
NR-PPAR-gamma : 0.878
SR-ARE : 0.928
SR-ATAD5 : 0.749
SR-HSE : 0.844
SR-MMP : 0.966
SR-p53 : 0.972
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.165
t1/2 : 0.113
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