Canonical Smiles : CC(=CCCC1=C2C(CC3(C(C2=O)O3)CO)OC1=O)C
Inchi Key : KOAZVDFZCVBRBA-XEGUGMAKSA-N
IUPAC : (1aS,2aS,6aR)-1a-(hydroxymethyl)-5-(4-methylpent-3-enyl)-2a,6a-dihydro-2H-oxireno[2,3-f][1]benzofuran-4,6-dione
Pubchem ID : 101289824
Smiles : CC(=CCCC1=C2C(CC3(C(C2=O)O3)CO)OC1=O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 278.12
Volume : 275.732
Density : 1.009
nHA : 5
nHD : 2
nRot : 4
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 14
Flexibility : 0.286
Stereo Centers : 2
TPSA : 83.2
logS : -3.21
logP: 2.472
logD7.4 : 1.957
ABSORPTION
Caco-2 Permeability : -5.043
MDCK Permeability : 0.0000102454
Pgp-inhibitor : 0.009
Pgp-substrate : 0.256
HIA : 0.035
F20% : 0.006
F30% : 0.104
DISTRIBUTION
PPB : 0.90473
VD : 1.893
BBB Penetration : 0.206
Fu : 0.0670666
METABOLISM
CYP 1A2 inhibitor : 0.267
CYP 1A2 substrate : 0.244
CYP 2C19 inhibitor : 0.027
CYP 2C19 substrate : 0.525
CYP 2C9 inhibitor : 0.057
CYP 2C9 substrate : 0.166
CYP 2D6 inhibitor : 0.016
CYP 2D6 substrate : 0.317
CYP 3A4 inhibitor : 0.045
CYP 3A4 substrate : 0.187
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MEDICINAL CHEMISTRY
QED : 0.647
SAscore : 4.502
Fsp : 0.533
MCE-18 : 61.957
NPscore : 2.232
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 : 0.003
H-HT : 0.867
DILI : 0.943
AMES Toxicity : 0.388
Rat Oral Acute Toxicity : 0.821
FDAMDD : 0.023
Skin Sensitization : 0.547
Carcinogencity : 0.572
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.973
Bioconcentration Factor : 0.545
IGC50 : 4.166
LC50FM : 4.589
LC50DM : 5.219
NR-AR : 0.008
NR-AR-LBD: 0.028
NR-AhR : 0.638
NR-Aromatase : 0.8
NR-ER : 0.1
NR-ER-LBD : 0.271
NR-PPAR-gamma : 0.778
SR-ARE : 0.318
SR-ATAD5 : 0.03
SR-HSE : 0.164
SR-MMP : 0.372
SR-p53 : 0.919
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 : 13.419
t1/2 : 0.354
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