Canonical Smiles : CC12CC(OC(=O)C1CC(=O)C3C2CC4CC3C(=O)O4)C5=COC=C5
Inchi Key : FJCWYLRNGKSUCH-UHFFFAOYSA-N
IUPAC : 8-(furan-3-yl)-10-methyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-3,6,15-trione
Pubchem ID : 100021
Smiles : CC12CC(c3ccoc3)OC(O)C1CC(=O)C1c3cc(oc3O)CC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 344.13
Volume : 333.957
Density : 1.03
nHA : 6
nHD : 2
nRot : 1
nRing : 5
Max Ring : 15
nHet: 6
fChar : 0
nRig : 25
Flexibility : 0.04
Stereo Centers : 6
TPSA : 93.04
logS : -3.643
logP: 1.876
logD7.4 : 2.204
ABSORPTION
Caco-2 Permeability : -4.895
MDCK Permeability : 0.00000755033
Pgp-inhibitor : 0
Pgp-substrate : 0.125
HIA : 0.021
F20% : 0.007
F30% : 0.005
DISTRIBUTION
PPB : 0.951336
VD : 3.638
BBB Penetration : 0.135
Fu : 0.0470462
METABOLISM
CYP 1A2 inhibitor : 0.027
CYP 1A2 substrate : 0.682
CYP 2C19 inhibitor : 0.037
CYP 2C19 substrate : 0.846
CYP 2C9 inhibitor : 0.405
CYP 2C9 substrate : 0.525
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.424
CYP 3A4 inhibitor : 0.035
CYP 3A4 substrate : 0.528
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MEDICINAL CHEMISTRY
QED : 0.826
SAscore : 5.851
Fsp : 0.526
MCE-18 : 101.379
NPscore : 2.094
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.216
DILI : 0.575
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.995
FDAMDD : 0.718
Skin Sensitization : 0.116
Carcinogencity : 0.865
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.862
Bioconcentration Factor : 0.404
IGC50 : 2.802
LC50FM : 3.904
LC50DM : 5.284
NR-AR : 0.034
NR-AR-LBD: 0.188
NR-AhR : 0.017
NR-Aromatase : 0.204
NR-ER : 0.377
NR-ER-LBD : 0.014
NR-PPAR-gamma : 0.753
SR-ARE : 0.555
SR-ATAD5 : 0.176
SR-HSE : 0.024
SR-MMP : 0.855
SR-p53 : 0.418
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 18.149
t1/2 : 0.437
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