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Plant List having: 5α,8α-epidioxyergosta-6,22-diene-3β-ol or ergosterol peroxide | 1 | Chrysopogon aciculatus |
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Details of : 5α,8α-epidioxyergosta-6,22-diene-3β-ol or ergosterol peroxide
Canonical Smiles : CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C24C=CC5(C3(CCC(C5)O)C)OO4)C
Inchi Key : VXOZCESVZIRHCJ-KGHQQZOUSA-N
IUPAC : (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
Pubchem ID : 5351516
Smiles : CC(C)C(C)C=CC(C)C1CCC2C1(C)CCC1C23C=CC2(CC(O)CCC12C)OO3
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 428.33
Volume : 471.16
Density : 0.909
nHA : 3
nHD : 1
nRot : 4
nRing : 6
Max Ring : 0
nHet: 3
fChar : 0
nRig : 24
Flexibility : 0.167
Stereo Centers : 10
TPSA : 38.69
logS : -6.512
logP: 6.012
logD7.4 : 5.331
ABSORPTION
Caco-2 Permeability : -4.756
MDCK Permeability : 0.0000288957
Pgp-inhibitor : 0.799
Pgp-substrate : 0.001
HIA : 0.006
F20% : 0.004
F30% : 0.355
DISTRIBUTION
PPB : 0.988626
VD : 1.457
BBB Penetration : 0.374
Fu : 0.0152997
METABOLISM
CYP 1A2 inhibitor : 0.021
CYP 1A2 substrate : 0.89
CYP 2C19 inhibitor : 0.072
CYP 2C19 substrate : 0.965
CYP 2C9 inhibitor : 0.214
CYP 2C9 substrate : 0.067
CYP 2D6 inhibitor : 0.042
CYP 2D6 substrate : 0.561
CYP 3A4 inhibitor : 0.816
CYP 3A4 substrate : 0.923
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MEDICINAL CHEMISTRY
QED : 0.412
SAscore : 6.715
Fsp : 0.857
MCE-18 : 121.615
NPscore : 3.364
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.048
H-HT : 0.076
DILI : 0.011
AMES Toxicity : 0.028
Rat Oral Acute Toxicity : 0.784
FDAMDD : 0.788
Skin Sensitization : 0.03
Carcinogencity : 0.074
Eye Corrosion : 0.003
Eye Irritation : 0.014
Respiratory Toxicity : 0.974
Bioconcentration Factor : 3.564
IGC50 : 4.941
LC50FM : 6.362
LC50DM : 6.334
NR-AR : 0
NR-AR-LBD: 0.004
NR-AhR : 0
NR-Aromatase : 0.835
NR-ER : 0.249
NR-ER-LBD : 0.878
NR-PPAR-gamma : 0.021
SR-ARE : 0.605
SR-ATAD5 : 0.003
SR-HSE : 0.736
SR-MMP : 0.982
SR-p53 : 0.911
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 15.865
t1/2 : 0.021
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