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Details of : (-)-Bilobalide
Canonical Smiles : CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O
Inchi Key : MOLPUWBMSBJXER-YDGSQGCISA-N
IUPAC : MOLPUWBMSBJXER-YDGSQGCISA-N
Pubchem ID : 73581
Smiles : CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 326.1
Volume : 296.183
Density : 1.101
nHA : 8
nHD : 2
nRot : 1
nRing : 4
Max Ring : 14
nHet: 8
fChar : 0
nRig : 20
Flexibility : 0.05
Stereo Centers : 6
TPSA : 119.36
logS : -3.297
logP: 0.734
logD7.4 : 0.691
ABSORPTION
Caco-2 Permeability : -5.268
MDCK Permeability : 0.000081079
Pgp-inhibitor : 0.365
Pgp-substrate : 0.047
HIA : 0.006
F20% : 0.03
F30% : 0.276
DISTRIBUTION
PPB : 0.345336
VD : 0.566
BBB Penetration : 0.757
Fu : 0.641732
METABOLISM
CYP 1A2 inhibitor : 0.012
CYP 1A2 substrate : 0.114
CYP 2C19 inhibitor : 0.02
CYP 2C19 substrate : 0.745
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.111
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.142
CYP 3A4 inhibitor : 0.052
CYP 3A4 substrate : 0.297
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MEDICINAL CHEMISTRY
QED : 0.558
SAscore : 5.738
Fsp : 0.8
MCE-18 : 107.778
NPscore : 2.715
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 : 0.009
H-HT : 0.071
DILI : 0.451
AMES Toxicity : 0.951
Rat Oral Acute Toxicity : 0.964
FDAMDD : 0.278
Skin Sensitization : 0.046
Carcinogencity : 0.964
Eye Corrosion : 0.003
Eye Irritation : 0.014
Respiratory Toxicity : 0.61
Bioconcentration Factor : 0.515
IGC50 : 2.468
LC50FM : 2.952
LC50DM : 5.346
NR-AR : 0.861
NR-AR-LBD: 0.864
NR-AhR : 0.024
NR-Aromatase : 0.716
NR-ER : 0.106
NR-ER-LBD : 0.045
NR-PPAR-gamma : 0.254
SR-ARE : 0.19
SR-ATAD5 : 0.881
SR-HSE : 0.036
SR-MMP : 0.838
SR-p53 : 0.95
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.162
t1/2 : 0.044
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