Canonical Smiles : CC1=C2C(C3C(=C)C4CC4C3(CC2=O)C)OC1=O
Inchi Key : WQYDDKKOUFICFB-LSVRAFJHSA-N
IUPAC : (1R,2R,9R,10R,12S)-5,9-dimethyl-13-methylidene-3-oxatetracyclo[7.4.0.02,6.010,12]tridec-5-ene-4,7-dione
Pubchem ID : 122371505
Smiles : CC1=C2CC2C2(C)CC(=O)c3c(oc(O)c3C)C12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 244.11
Volume : 249.595
Density : 0.978
nHA : 3
nHD : 1
nRot : 0
nRing : 4
Max Ring : 13
nHet: 3
fChar : 0
nRig : 17
Flexibility : 0
Stereo Centers : 3
TPSA : 50.44
logS : -4.89
logP: 2.919
logD7.4 : 3.13
ABSORPTION
Caco-2 Permeability : -4.872
MDCK Permeability : 0.0000172617
Pgp-inhibitor : 0.01
Pgp-substrate : 0.856
HIA : 0.01
F20% : 0.004
F30% : 0.004
DISTRIBUTION
PPB : 0.939711
VD : 1.823
BBB Penetration : 0.2
Fu : 0.0658809
METABOLISM
CYP 1A2 inhibitor : 0.164
CYP 1A2 substrate : 0.743
CYP 2C19 inhibitor : 0.06
CYP 2C19 substrate : 0.768
CYP 2C9 inhibitor : 0.276
CYP 2C9 substrate : 0.629
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.498
CYP 3A4 inhibitor : 0.069
CYP 3A4 substrate : 0.224
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MEDICINAL CHEMISTRY
QED : 0.712
SAscore : 4.802
Fsp : 0.533
MCE-18 : 82.435
NPscore : 1.559
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 : 0.001
H-HT : 0.316
DILI : 0.904
AMES Toxicity : 0.021
Rat Oral Acute Toxicity : 0.875
FDAMDD : 0.436
Skin Sensitization : 0.185
Carcinogencity : 0.402
Eye Corrosion : 0.003
Eye Irritation : 0.16
Respiratory Toxicity : 0.979
Bioconcentration Factor : 0.836
IGC50 : 4.669
LC50FM : 6.617
LC50DM : 6.213
NR-AR : 0.003
NR-AR-LBD: 0.01
NR-AhR : 0.337
NR-Aromatase : 0.656
NR-ER : 0.092
NR-ER-LBD : 0.26
NR-PPAR-gamma : 0.3
SR-ARE : 0.41
SR-ATAD5 : 0.024
SR-HSE : 0.434
SR-MMP : 0.592
SR-p53 : 0.714
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 14.764
t1/2 : 0.111
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