Canonical Smiles : Cc(=Cccc(=Ccc1=C(C(=Cc2=C1C(=O)C3=C(O2)C=C(C(=C3O)Cc=C(C)C)O)O)O)C)C
Inchi Key : Yaccksnwkyyrid-Liclkqghsa-N
IUPAC : 1-[(2E)-3,7-Dimethylocta-2,6-Dienyl]-2,3,6,8-Tetrahydroxy-7-(3-Methylbut-2-Enyl)Xanthen-9-One
Pubchem ID : 11518330
Smiles : CC(C)=CCCC(C)=CCc1c(O)c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 464.22
Volume : 493.551
Density : 0.941
nHA : 6
nHD : 4
nRot : 7
nRing : 3
Max Ring : 14
nHet: 6
fChar : 0
nRig : 20
Flexibility : 0.35
Stereo Centers : 0
TPSA : 111.13
logS : -2.291
logP: 7.654
logD7.4 : 3.49
ABSORPTION
Caco-2 Permeability : -4.914
MDCK Permeability : 0.0000106255
Pgp-inhibitor : 0.589
Pgp-substrate : 0.834
HIA : 0.172
F20% : 0.996
F30% : 0.999
DISTRIBUTION
PPB : 0.836703
VD : 2.03
BBB Penetration : 0.002
Fu : 0.171175
METABOLISM
CYP 1A2 inhibitor : 0.542
CYP 1A2 substrate : 0.187
CYP 2C19 inhibitor : 0.8
CYP 2C19 substrate : 0.056
CYP 2C9 inhibitor : 0.841
CYP 2C9 substrate : 0.895
CYP 2D6 inhibitor : 0.619
CYP 2D6 substrate : 0.185
CYP 3A4 inhibitor : 0.112
CYP 3A4 substrate : 0.039
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MEDICINAL CHEMISTRY
QED : 0.18
SAscore : 3.347
Fsp : 0.321
MCE-18 : 23
NPscore : 2.074
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.951
DILI : 0.542
AMES Toxicity : 0.34
Rat Oral Acute Toxicity : 0.135
FDAMDD : 0.201
Skin Sensitization : 0.946
Carcinogencity : 0.236
Eye Corrosion : 0.003
Eye Irritation : 0.836
Respiratory Toxicity : 0.205
Bioconcentration Factor : 1.232
IGC50 : 4.785
LC50FM : 5.849
LC50DM : 6.244
NR-AR : 0.011
NR-AR-LBD: 0.079
NR-AhR : 0.885
NR-Aromatase : 0.857
NR-ER : 0.906
NR-ER-LBD : 0.859
NR-PPAR-gamma : 0.975
SR-ARE : 0.886
SR-ATAD5 : 0.03
SR-HSE : 0.929
SR-MMP : 0.971
SR-p53 : 0.981
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 7
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 7.034
t1/2 : 0.402
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