Canonical Smiles : Cc(=Cc=Cc=C(C)C=Cc=C(C)C=C=C1C(Cc(Cc1(C)O)O)(C)C)C=Cc=C(C)C=Cc23C(Cc(Cc2(O3)C)O)(C)C
Inchi Key : Pgyaysrvsajxte-Ftlokqsxsa-N
IUPAC : Na
Pubchem ID : 5282217
Smiles : CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC12OC1(C)CC(O)CC2(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 600.42
Volume : 683.523
Density : 0.878
nHA : 4
nHD : 3
nRot : 9
nRing : 3
Max Ring : 7
nHet: 4
fChar : 0
nRig : 24
Flexibility : 0.375
Stereo Centers : 5
TPSA : 73.22
logS : -5.855
logP: 7.618
logD7.4 : 5.314
ABSORPTION
Caco-2 Permeability : -5.09
MDCK Permeability : 0.0000183991
Pgp-inhibitor : 1
Pgp-substrate : 0.893
HIA : 0.167
F20% : 0.004
F30% : 0.009
DISTRIBUTION
PPB : 0.978583
VD : 3.098
BBB Penetration : 0.366
Fu : 0.0312727
METABOLISM
CYP 1A2 inhibitor : 0.003
CYP 1A2 substrate : 0.316
CYP 2C19 inhibitor : 0.073
CYP 2C19 substrate : 0.942
CYP 2C9 inhibitor : 0.207
CYP 2C9 substrate : 0.094
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.615
CYP 3A4 inhibitor : 0.182
CYP 3A4 substrate : 0.949
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MEDICINAL CHEMISTRY
QED : 0.141
SAscore : 5.519
Fsp : 0.525
MCE-18 : 73.18
NPscore : 2.207
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 : 0.803
H-HT : 0.695
DILI : 0.001
AMES Toxicity : 0.658
Rat Oral Acute Toxicity : 0.207
FDAMDD : 0.987
Skin Sensitization : 0.985
Carcinogencity : 0.52
Eye Corrosion : 0.003
Eye Irritation : 0.015
Respiratory Toxicity : 0.861
Bioconcentration Factor : 1.887
IGC50 : 5.115
LC50FM : 6.573
LC50DM : 5.631
NR-AR : 0.027
NR-AR-LBD: 0.187
NR-AhR : 0.023
NR-Aromatase : 0.935
NR-ER : 0.037
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.016
SR-ARE : 0.987
SR-ATAD5 : 0.343
SR-HSE : 0.276
SR-MMP : 0.971
SR-p53 : 0.898
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 2
SureChEMBL Rule : 6
FAF-Drugs4 Rule : 2
EXCRETION
CL : 2.156
t1/2 : 0.355
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