Canonical Smiles : Cc(=Ccc1=C(C=C(C2=C1Cc3C(C2)C4=C(C=C(C=C4)O)Oc3(C)C)Oc)Oc)C
Inchi Key : Vdnfssvvxbukrx-Uhfffaoysa-N
IUPAC : 9,11-Dimethoxy-6,6-Dimethyl-8-(3-Methylbut-2-Enyl)-6A,7,12,12A-Tetrahydronaphtho[2,3-C]Chromen-3-Ol
Pubchem ID : 15227962
Smiles : COc1cc(OC)c2c(c1CC=C(C)C)CC1C(C2)c2ccc(O)cc2OC1(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 408.23
Volume : 440.732
Density : 0.926
nHA : 4
nHD : 1
nRot : 4
nRing : 4
Max Ring : 18
nHet: 4
fChar : 0
nRig : 22
Flexibility : 0.182
Stereo Centers : 2
TPSA : 47.92
logS : -2.486
logP: 6.921
logD7.4 : 4.75
ABSORPTION
Caco-2 Permeability : -4.913
MDCK Permeability : 0.0000182679
Pgp-inhibitor : 0.988
Pgp-substrate : 0.01
HIA : 0.012
F20% : 0.985
F30% : 0.364
DISTRIBUTION
PPB : 0.987271
VD : 5.163
BBB Penetration : 0.062
Fu : 0.0197413
METABOLISM
CYP 1A2 inhibitor : 0.195
CYP 1A2 substrate : 0.956
CYP 2C19 inhibitor : 0.788
CYP 2C19 substrate : 0.89
CYP 2C9 inhibitor : 0.566
CYP 2C9 substrate : 0.959
CYP 2D6 inhibitor : 0.284
CYP 2D6 substrate : 0.913
CYP 3A4 inhibitor : 0.648
CYP 3A4 substrate : 0.83
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MEDICINAL CHEMISTRY
QED : 0.67
SAscore : 3.757
Fsp : 0.462
MCE-18 : 84.842
NPscore : 1.953
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 : 0.112
H-HT : 0.924
DILI : 0.201
AMES Toxicity : 0.02
Rat Oral Acute Toxicity : 0.148
FDAMDD : 0.814
Skin Sensitization : 0.131
Carcinogencity : 0.135
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.849
Bioconcentration Factor : 2.702
IGC50 : 4.769
LC50FM : 5.534
LC50DM : 6.337
NR-AR : 0.117
NR-AR-LBD: 0.013
NR-AhR : 0.668
NR-Aromatase : 0.869
NR-ER : 0.783
NR-ER-LBD : 0.913
NR-PPAR-gamma : 0.118
SR-ARE : 0.477
SR-ATAD5 : 0.05
SR-HSE : 0.27
SR-MMP : 0.957
SR-p53 : 0.768
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.026
t1/2 : 0.117
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