Canonical Smiles : CC1C2C(CC(=C3C=CC(C3C2OC1=O)(C)O)C)OC(=O)C
Inchi Key : SYTRJRUSWMMZLV-UHFFFAOYSA-N
IUPAC : (9-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) acetate
Pubchem ID : 3483298
Smiles : CC(=O)OC1CC(C)=C2C=CC(C)(O)C2C2OC(=O)C(C)C12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 306.15
Volume : 310.324
Density : 0.987
nHA : 5
nHD : 1
nRot : 2
nRing : 3
Max Ring : 13
nHet: 5
fChar : 0
nRig : 17
Flexibility : 0.118
Stereo Centers : 6
TPSA : 72.83
logS : -1.918
logP: 1.719
logD7.4 : 1.209
ABSORPTION
Caco-2 Permeability : -4.645
MDCK Permeability : 0.0000350331
Pgp-inhibitor : 0.902
Pgp-substrate : 0.005
HIA : 0.202
F20% : 0.13
F30% : 0.541
DISTRIBUTION
PPB : 0.36188
VD : 0.9
BBB Penetration : 0.984
Fu : 0.585676
METABOLISM
CYP 1A2 inhibitor : 0.027
CYP 1A2 substrate : 0.08
CYP 2C19 inhibitor : 0.023
CYP 2C19 substrate : 0.754
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.068
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.079
CYP 3A4 inhibitor : 0.445
CYP 3A4 substrate : 0.539
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MEDICINAL CHEMISTRY
QED : 0.747
SAscore : 4.757
Fsp : 0.647
MCE-18 : 52.5
NPscore : 3.205
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 : 0.014
H-HT : 0.733
DILI : 0.687
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.619
FDAMDD : 0.635
Skin Sensitization : 0.119
Carcinogencity : 0.213
Eye Corrosion : 0.003
Eye Irritation : 0.02
Respiratory Toxicity : 0.844
Bioconcentration Factor : 0.497
IGC50 : 3.111
LC50FM : 5.313
LC50DM : 4.892
NR-AR : 0.062
NR-AR-LBD: 0.654
NR-AhR : 0.019
NR-Aromatase : 0.066
NR-ER : 0.054
NR-ER-LBD : 0.629
NR-PPAR-gamma : 0.113
SR-ARE : 0.117
SR-ATAD5 : 0.829
SR-HSE : 0.797
SR-MMP : 0.74
SR-p53 : 0.847
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 8.805
t1/2 : 0.339
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