Canonical Smiles : CC(=CCCC1=C2C(CC3(C(C2O)O3)CO)OC1=O)C
Inchi Key : LQGGFVAMWSRTCC-NHULGOKLSA-N
IUPAC : (1aS,2aS,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-5-(4-methylpent-3-enyl)-2,2a,6,6a-tetrahydrooxireno[2,3-f][1]benzofuran-4-one
Pubchem ID : 101289823
Smiles : CC(=CCCC1=C2C(CC3(C(C2O)O3)CO)OC1=O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 280.13
Volume : 278.369
Density : 1.006
nHA : 5
nHD : 3
nRot : 4
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 13
Flexibility : 0.308
Stereo Centers : 3
TPSA : 86.36
logS : -2.433
logP: 2.085
logD7.4 : 1.563
ABSORPTION
Caco-2 Permeability : -5.214
MDCK Permeability : 0.00000968614
Pgp-inhibitor : 0.002
Pgp-substrate : 0.872
HIA : 0.098
F20% : 0.01
F30% : 0.233
DISTRIBUTION
PPB : 0.903597
VD : 2.326
BBB Penetration : 0.794
Fu : 0.0828258
METABOLISM
CYP 1A2 inhibitor : 0.04
CYP 1A2 substrate : 0.148
CYP 2C19 inhibitor : 0.011
CYP 2C19 substrate : 0.684
CYP 2C9 inhibitor : 0.01
CYP 2C9 substrate : 0.309
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.314
CYP 3A4 inhibitor : 0.011
CYP 3A4 substrate : 0.119
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MEDICINAL CHEMISTRY
QED : 0.576
SAscore : 4.74
Fsp : 0.6
MCE-18 : 63.333
NPscore : 2.484
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 : 0.008
H-HT : 0.84
DILI : 0.729
AMES Toxicity : 0.052
Rat Oral Acute Toxicity : 0.827
FDAMDD : 0.023
Skin Sensitization : 0.255
Carcinogencity : 0.552
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.831
Bioconcentration Factor : 0.327
IGC50 : 1.843
LC50FM : 2.972
LC50DM : 4.768
NR-AR : 0.014
NR-AR-LBD: 0.016
NR-AhR : 0.185
NR-Aromatase : 0.859
NR-ER : 0.086
NR-ER-LBD : 0.159
NR-PPAR-gamma : 0.724
SR-ARE : 0.244
SR-ATAD5 : 0.018
SR-HSE : 0.178
SR-MMP : 0.383
SR-p53 : 0.862
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 13.955
t1/2 : 0.74
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