Canonical Smiles : Cc1Ccc(C(=O)C1)C2(Coc3C(O2)C(C(C(O3)Co)O)O)C
Inchi Key : Zjjqmiljdzzzhq-Uhfffaoysa-N
IUPAC : 2-[7,8-Dihydroxy-6-(Hydroxymethyl)-2-Methyl-3,4A,6,7,8,8A-Hexahydropyrano[2,3-B][1,4]Dioxin-2-Yl]-5-Methylcyclohexan-1-One
Pubchem ID : 5248526
Smiles : CC1CCC(C2(C)COC3OC(CO)C(O)C(O)C3O2)C(=O)C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 330.17
Volume : 318.518
Density : 1.037
nHA : 7
nHD : 3
nRot : 2
nRing : 3
Max Ring : 10
nHet: 7
fChar : 0
nRig : 18
Flexibility : 0.111
Stereo Centers : 8
TPSA : 105.45
logS : -0.996
logP: -0.252
logD7.4 : -0.788
ABSORPTION
Caco-2 Permeability : -4.999
MDCK Permeability : 0.000233392
Pgp-inhibitor : 0.002
Pgp-substrate : 0.065
HIA : 0.711
F20% : 0.025
F30% : 0.019
DISTRIBUTION
PPB : 0.203231
VD : 0.626
BBB Penetration : 0.259
Fu : 0.638427
METABOLISM
CYP 1A2 inhibitor : 0.004
CYP 1A2 substrate : 0.295
CYP 2C19 inhibitor : 0.009
CYP 2C19 substrate : 0.449
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.119
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.182
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.114
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MEDICINAL CHEMISTRY
QED : 0.633
SAscore : 4.613
Fsp : 0.938
MCE-18 : 55.484
NPscore : 2.682
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 : 0.017
H-HT : 0.228
DILI : 0.193
AMES Toxicity : 0.349
Rat Oral Acute Toxicity : 0.84
FDAMDD : 0.03
Skin Sensitization : 0.06
Carcinogencity : 0.272
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.046
Bioconcentration Factor : 0.51
IGC50 : 2.188
LC50FM : 2.468
LC50DM : 4.245
NR-AR : 0.101
NR-AR-LBD: 0.069
NR-AhR : 0.004
NR-Aromatase : 0.037
NR-ER : 0.11
NR-ER-LBD : 0.117
NR-PPAR-gamma : 0.024
SR-ARE : 0.064
SR-ATAD5 : 0.248
SR-HSE : 0.016
SR-MMP : 0.031
SR-p53 : 0.135
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 3.953
t1/2 : 0.39
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