Canonical Smiles : CC12CC(OC(=O)C1CC3C4C2CC(CC4C(=O)O3)O)C5=COC=C5
Inchi Key : GFUMUSWDMNZQDZ-UHFFFAOYSA-N
IUPAC : 4-(furan-3-yl)-14-hydroxy-2-methyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadecane-6,11-dione
Pubchem ID : 329252
Smiles : CC12CC(c3ccoc3)OC(=O)C1CC1OC(=O)C3CC(O)CC2C13
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 346.14
Volume : 336.593
Density : 1.028
nHA : 6
nHD : 1
nRot : 1
nRing : 5
Max Ring : 15
nHet: 6
fChar : 0
nRig : 26
Flexibility : 0.038
Stereo Centers : 8
TPSA : 85.97
logS : -2.631
logP: 1.453
logD7.4 : 1.602
ABSORPTION
Caco-2 Permeability : -4.935
MDCK Permeability : 0.000047448
Pgp-inhibitor : 0.77
Pgp-substrate : 0.011
HIA : 0.151
F20% : 0.023
F30% : 0.613
DISTRIBUTION
PPB : 0.646872
VD : 2.083
BBB Penetration : 0.949
Fu : 0.395931
METABOLISM
CYP 1A2 inhibitor : 0.025
CYP 1A2 substrate : 0.155
CYP 2C19 inhibitor : 0.058
CYP 2C19 substrate : 0.611
CYP 2C9 inhibitor : 0.089
CYP 2C9 substrate : 0.092
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.23
CYP 3A4 inhibitor : 0.426
CYP 3A4 substrate : 0.488
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MEDICINAL CHEMISTRY
QED : 0.785
SAscore : 4.827
Fsp : 0.684
MCE-18 : 105
NPscore : 3.132
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.03
H-HT : 0.442
DILI : 0.278
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.885
FDAMDD : 0.923
Skin Sensitization : 0.041
Carcinogencity : 0.159
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.948
Bioconcentration Factor : 1.17
IGC50 : 4.412
LC50FM : 6.152
LC50DM : 7.32
NR-AR : 0.817
NR-AR-LBD: 0.183
NR-AhR : 0.009
NR-Aromatase : 0.005
NR-ER : 0.215
NR-ER-LBD : 0.5
NR-PPAR-gamma : 0.708
SR-ARE : 0.037
SR-ATAD5 : 0.009
SR-HSE : 0.015
SR-MMP : 0.698
SR-p53 : 0.015
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 17.166
t1/2 : 0.188
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