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Chemoinformaics analysis of Elaeodendradiol


Physiochemical Properties
Molecular Weight 444.7 nRot 1
Heavy Atom Molecular Weight 396.316 nRig 27
Exact Molecular Weight 444.36 nRing 5
Solubility: LogS -4.898 nHRing 0
Solubility: LogP 4.775 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 80 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 82.8421
nHD 2 BPOL 49.0219
Medicinal Chemistry Properties
QED 0.51
Synth 5.077
Natural Product Likeliness 2.723
NR-PPAR-gamma 0.073
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.723
Pgp-sub 0
HIA 0.012
CACO-2 -5.181
Distribution
MDCK 0.0000143
BBB 0.542
PPB 0.942408
VDSS 1.186
Metabolism
FU 0.01904
CYP1A2-inh 0.011
CYP1A2-sub 0.525
CYP2c19-inh 0.026
CYP2c19-sub 0.869
CYP2c9-inh 0.122
CYP2c9-sub 0.075
CYP2d6-inh 0.01
CYP2d6-sub 0.21
CYP3a4-inh 0.813
CYP3a4-sub 0.559
Excretion
CL 8.836
T12 0.33
Toxicity
hERG 0.07
Ames 0.008
ROA 0.396
SkinSen 0.211
Carcinogencity 0.13
EI 0.046
Respiratory 0.968
NR-Aromatase 0.75
Antiviral Prediction
Antiviral No
Prediction 0.638986
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