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Chemoinformaics analysis of Tubuloside A


Physiochemical Properties
Molecular Weight 828.77 nRot 14
Heavy Atom Molecular Weight 780.386 nRig 33
Exact Molecular Weight 828.269 nRing 5
Solubility: LogS -2.214 nHRing 3
Solubility: LogP -0.191 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 106 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 58 No. of Aromatic Carbocycles 2
nHetero 21 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 3
No. of Carbon atom 37 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 21 No. of Arom Bond 12
nHA 21 APOL 110.638
nHD 11 BPOL 63.7779
Medicinal Chemistry Properties
QED 0.053
Synth 5.463
Natural Product Likeliness 1.701
NR-PPAR-gamma 0.063
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.998
HIA 0.999
CACO-2 -6.775
Distribution
MDCK 0.0000948
BBB 0.122
PPB 0.834591
VDSS 0.307
Metabolism
FU 0.156062
CYP1A2-inh 0.018
CYP1A2-sub 0.008
CYP2c19-inh 0.034
CYP2c19-sub 0.046
CYP2c9-inh 0.017
CYP2c9-sub 0.049
CYP2d6-inh 0.029
CYP2d6-sub 0.107
CYP3a4-inh 0.052
CYP3a4-sub 0.008
Excretion
CL 0.486
T12 0.862
Toxicity
hERG 0.216
Ames 0.197
ROA 0.077
SkinSen 0.962
Carcinogencity 0.039
EI 0.018
Respiratory 0.016
NR-Aromatase 0.794
Antiviral Prediction
Antiviral Yes
Prediction 0.724144
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