Canonical Smiles : CC1C2COC=C3C2C(C1O)OC3=O
Inchi Key : DHGUGNRVBRZGHD-JDAIJKHESA-N
IUPAC : (4R,5S,6R,7R,11S)-5-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
Pubchem ID : 46176622
Smiles : CC1C(O)C2OC(=O)C3=COCC1C32
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 196.07
Volume : 185.735
Density : 1.056
nHA : 4
nHD : 1
nRot : 0
nRing : 3
Max Ring : 10
nHet: 4
fChar : 0
nRig : 14
Flexibility : 0
Stereo Centers : 5
TPSA : 55.76
logS : -1.26
logP: 0.452
logD7.4 : 0.865
ABSORPTION
Caco-2 Permeability : -4.733
MDCK Permeability : 0.0000374258
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.393
F20% : 0.024
F30% : 0.959
DISTRIBUTION
PPB : 0.235052
VD : 0.916
BBB Penetration : 0.981
Fu : 0.694346
METABOLISM
CYP 1A2 inhibitor : 0.281
CYP 1A2 substrate : 0.505
CYP 2C19 inhibitor : 0.034
CYP 2C19 substrate : 0.635
CYP 2C9 inhibitor : 0.019
CYP 2C9 substrate : 0.154
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.234
CYP 3A4 inhibitor : 0.07
CYP 3A4 substrate : 0.319
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MEDICINAL CHEMISTRY
QED : 0.557
SAscore : 4.931
Fsp : 0.7
MCE-18 : 43.294
NPscore : 2.916
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.024
H-HT : 0.279
DILI : 0.556
AMES Toxicity : 0.298
Rat Oral Acute Toxicity : 0.691
FDAMDD : 0.827
Skin Sensitization : 0.101
Carcinogencity : 0.932
Eye Corrosion : 0.003
Eye Irritation : 0.038
Respiratory Toxicity : 0.923
Bioconcentration Factor : 0.559
IGC50 : 2.388
LC50FM : 4.005
LC50DM : 5.062
NR-AR : 0.007
NR-AR-LBD: 0.008
NR-AhR : 0.019
NR-Aromatase : 0.002
NR-ER : 0.066
NR-ER-LBD : 0.185
NR-PPAR-gamma : 0.003
SR-ARE : 0.028
SR-ATAD5 : 0.054
SR-HSE : 0.077
SR-MMP : 0.552
SR-p53 : 0.057
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 9.011
t1/2 : 0.606
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