Canonical Smiles : Cc(=Ccc1=Cc2=C(C=C1O)Occ3(C2Oc4=C3C=Cc(=C4Cc=C(C)C)Oc)O)C
Inchi Key : Ooaxwufecwlveq-Izznhllzsa-N
IUPAC : (6As,11As)-9-Methoxy-2,10-Bis(3-Methylbut-2-Enyl)-6,11A-Dihydro-[1]Benzofuro[3,2-C]Chromene-3,6A-Diol
Pubchem ID : 10410005
Smiles : COc1ccc2c(c1CC=C(C)C)OC1c3cc(CC=C(C)C)c(O)cc3OCC21O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 422.21
Volume : 446.886
Density : 0.945
nHA : 5
nHD : 2
nRot : 5
nRing : 4
Max Ring : 17
nHet: 5
fChar : 0
nRig : 22
Flexibility : 0.227
Stereo Centers : 2
TPSA : 68.15
logS : -4.016
logP: 6.419
logD7.4 : 4.394
ABSORPTION
Caco-2 Permeability : -4.764
MDCK Permeability : 0.0000153069
Pgp-inhibitor : 0.936
Pgp-substrate : 0.163
HIA : 0.017
F20% : 0.951
F30% : 0.051
DISTRIBUTION
PPB : 0.878768
VD : 4.649
BBB Penetration : 0.034
Fu : 0.121569
METABOLISM
CYP 1A2 inhibitor : 0.377
CYP 1A2 substrate : 0.597
CYP 2C19 inhibitor : 0.912
CYP 2C19 substrate : 0.651
CYP 2C9 inhibitor : 0.838
CYP 2C9 substrate : 0.932
CYP 2D6 inhibitor : 0.595
CYP 2D6 substrate : 0.871
CYP 3A4 inhibitor : 0.666
CYP 3A4 substrate : 0.582
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MEDICINAL CHEMISTRY
QED : 0.654
SAscore : 3.998
Fsp : 0.385
MCE-18 : 82.333
NPscore : 2.305
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.323
H-HT : 0.688
DILI : 0.111
AMES Toxicity : 0.441
Rat Oral Acute Toxicity : 0.757
FDAMDD : 0.846
Skin Sensitization : 0.868
Carcinogencity : 0.084
Eye Corrosion : 0.003
Eye Irritation : 0.559
Respiratory Toxicity : 0.783
Bioconcentration Factor : 1.988
IGC50 : 5.011
LC50FM : 7.485
LC50DM : 6.567
NR-AR : 0.084
NR-AR-LBD: 0.077
NR-AhR : 0.704
NR-Aromatase : 0.868
NR-ER : 0.431
NR-ER-LBD : 0.795
NR-PPAR-gamma : 0.708
SR-ARE : 0.777
SR-ATAD5 : 0.345
SR-HSE : 0.857
SR-MMP : 0.955
SR-p53 : 0.932
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 14.305
t1/2 : 0.069
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