Canonical Smiles : CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)C
Inchi Key : KBDSLGBFQAGHBE-MSGMIQHVSA-N
IUPAC : (1R,2R,7S,10R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione
Pubchem ID : 179651
Smiles : CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 470.19
Volume : 455.496
Density : 1.032
nHA : 8
nHD : 0
nRot : 1
nRing : 7
Max Ring : 22
nHet: 8
fChar : 0
nRig : 35
Flexibility : 0.029
Stereo Centers : 9
TPSA : 104.57
logS : -4.694
logP: 2.67
logD7.4 : 2.824
ABSORPTION
Caco-2 Permeability : -5.306
MDCK Permeability : 0.0000368715
Pgp-inhibitor : 0.996
Pgp-substrate : 0
HIA : 0.018
F20% : 0.917
F30% : 0.932
DISTRIBUTION
PPB : 0.795984
VD : 1.556
BBB Penetration : 0.988
Fu : 0.298301
METABOLISM
CYP 1A2 inhibitor : 0.008
CYP 1A2 substrate : 0.456
CYP 2C19 inhibitor : 0.064
CYP 2C19 substrate : 0.777
CYP 2C9 inhibitor : 0.083
CYP 2C9 substrate : 0.024
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.174
CYP 3A4 inhibitor : 0.528
CYP 3A4 substrate : 0.616
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MEDICINAL CHEMISTRY
QED : 0.455
SAscore : 6.074
Fsp : 0.731
MCE-18 : 210
NPscore : 3.432
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.109
DILI : 0.356
AMES Toxicity : 0.056
Rat Oral Acute Toxicity : 0.99
FDAMDD : 0.528
Skin Sensitization : 0.026
Carcinogencity : 0.739
Eye Corrosion : 0.003
Eye Irritation : 0.742
Respiratory Toxicity : 0.981
Bioconcentration Factor : 0.92
IGC50 : 4.766
LC50FM : 6.648
LC50DM : 6.698
NR-AR : 0.87
NR-AR-LBD: 0.846
NR-AhR : 0.021
NR-Aromatase : 0.794
NR-ER : 0.66
NR-ER-LBD : 0.666
NR-PPAR-gamma : 0.889
SR-ARE : 0.063
SR-ATAD5 : 0.309
SR-HSE : 0.031
SR-MMP : 0.671
SR-p53 : 0.86
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 3
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 15.141
t1/2 : 0.075
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