Canonical Smiles : Cc1=C(C(=C(C(=O)C1=O)Cc=C(C)Ccc=C(C)C)O)Cc=C(C)C
Inchi Key : Zfmrrjzqxckleq-Lfibnoncsa-N
IUPAC : 3-[(2E)-3,7-Dimethylocta-2,6-Dienyl]-4-Hydroxy-6-Methyl-5-(3-Methylbut-2-Enyl)Cyclohexa-3,5-Diene-1,2-Dione
Pubchem ID : 10831180
Smiles : CC(C)=CCC=C(C)C=Cc1c(O)c(O)c(C)c(C=CC(C)C)c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 342.22
Volume : 388.427
Density : 0.881
nHA : 3
nHD : 3
nRot : 6
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 10
Flexibility : 0.6
Stereo Centers : 0
TPSA : 60.69
logS : -4.66
logP: 6.626
logD7.4 : 4.493
ABSORPTION
Caco-2 Permeability : -4.912
MDCK Permeability : 0.0000257634
Pgp-inhibitor : 0.96
Pgp-substrate : 0.042
HIA : 0.012
F20% : 0.067
F30% : 0.657
DISTRIBUTION
PPB : 1.01308
VD : 6.884
BBB Penetration : 0.034
Fu : 0.0290229
METABOLISM
CYP 1A2 inhibitor : 0.806
CYP 1A2 substrate : 0.765
CYP 2C19 inhibitor : 0.218
CYP 2C19 substrate : 0.676
CYP 2C9 inhibitor : 0.456
CYP 2C9 substrate : 0.923
CYP 2D6 inhibitor : 0.774
CYP 2D6 substrate : 0.88
CYP 3A4 inhibitor : 0.377
CYP 3A4 substrate : 0.229
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MEDICINAL CHEMISTRY
QED : 0.253
SAscore : 3.509
Fsp : 0.364
MCE-18 : 12
NPscore : 1.934
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.04
H-HT : 0.972
DILI : 0.013
AMES Toxicity : 0.044
Rat Oral Acute Toxicity : 0.483
FDAMDD : 0.488
Skin Sensitization : 0.957
Carcinogencity : 0.604
Eye Corrosion : 0.003
Eye Irritation : 0.795
Respiratory Toxicity : 0.81
Bioconcentration Factor : 1.274
IGC50 : 3.926
LC50FM : 5.206
LC50DM : 6.115
NR-AR : 0.005
NR-AR-LBD: 0.284
NR-AhR : 0.894
NR-Aromatase : 0.433
NR-ER : 0.252
NR-ER-LBD : 0.706
NR-PPAR-gamma : 0.97
SR-ARE : 0.94
SR-ATAD5 : 0.711
SR-HSE : 0.966
SR-MMP : 0.956
SR-p53 : 0.983
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 11
Non Biodegradable Rule : 1
SureChEMBL Rule : 3
FAF-Drugs4 Rule : 4
EXCRETION
CL : 11.822
t1/2 : 0.607
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