Canonical Smiles : Cc(=Cc=Cc=C(C)C=Cc=C(C)C1C=C2C(Cc(Cc2(O1)C)O)(C)C)C=Cc=C(C)C=C=C3C(Cc(Cc3(C)O)O)(C)
Inchi Key : Zvkxppxcnumuor-Wyzrdeawsa-N
IUPAC : Na
Pubchem ID : 101526842
Smiles : CC(C=C=C1C(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C1C=C2C(C)(C)CC(O)CC2(C)O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 586.4
Volume : 666.227
Density : 0.88
nHA : 4
nHD : 3
nRot : 8
nRing : 3
Max Ring : 9
nHet: 4
fChar : 0
nRig : 25
Flexibility : 0.32
Stereo Centers : 6
TPSA : 69.92
logS : -5.65
logP: 6.812
logD7.4 : 4.612
ABSORPTION
Caco-2 Permeability : -4.958
MDCK Permeability : 0.0000187508
Pgp-inhibitor : 1
Pgp-substrate : 0.971
HIA : 0.116
F20% : 0.007
F30% : 0.008
DISTRIBUTION
PPB : 0.980106
VD : 3.019
BBB Penetration : 0.555
Fu : 0.0367455
METABOLISM
CYP 1A2 inhibitor : 0.007
CYP 1A2 substrate : 0.155
CYP 2C19 inhibitor : 0.072
CYP 2C19 substrate : 0.951
CYP 2C9 inhibitor : 0.111
CYP 2C9 substrate : 0.155
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.76
CYP 3A4 inhibitor : 0.096
CYP 3A4 substrate : 0.927
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MEDICINAL CHEMISTRY
QED : 0.152
SAscore : 5.771
Fsp : 0.513
MCE-18 : 66.441
NPscore : 2.232
Lipinski Rule : Rejected
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.345
H-HT : 0.209
DILI : 0.007
AMES Toxicity : 0.723
Rat Oral Acute Toxicity : 0.229
FDAMDD : 0.986
Skin Sensitization : 0.971
Carcinogencity : 0.053
Eye Corrosion : 0.003
Eye Irritation : 0.022
Respiratory Toxicity : 0.856
Bioconcentration Factor : 2.426
IGC50 : 5.303
LC50FM : 7.397
LC50DM : 6.067
NR-AR : 0.003
NR-AR-LBD: 0.008
NR-AhR : 0.093
NR-Aromatase : 0.918
NR-ER : 0.04
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.013
SR-ARE : 0.986
SR-ATAD5 : 0.016
SR-HSE : 0.236
SR-MMP : 0.969
SR-p53 : 0.806
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 4
FAF-Drugs4 Rule : 1
EXCRETION
CL : 0.752
t1/2 : 0.129
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