OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Tuberoside U


Physiochemical Properties
Molecular Weight 1035.23 nRot 15
Heavy Atom Molecular Weight 948.54 nRig 44
Exact Molecular Weight 1034.57 nRing 8
Solubility: LogS -2.141 nHRing 4
Solubility: LogP -0.772 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 158 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 72 No. of Aromatic Carbocycles 0
nHetero 21 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 86 No. of Saturated Hetero Cycles 4
No. of Carbon atom 51 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 21 No. of Arom Bond 0
nHA 21 APOL 159.356
nHD 14 BPOL 98.4278
Medicinal Chemistry Properties
QED 0.078
Synth 6.784
Natural Product Likeliness 2.095
NR-PPAR-gamma 0.104
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.109
Pgp-sub 0.089
HIA 1
CACO-2 -6.151
Distribution
MDCK 0.000627512
BBB 0.15
PPB 0.602513
VDSS -0.08
Metabolism
FU 0.0835729
CYP1A2-inh 0
CYP1A2-sub 0.031
CYP2c19-inh 0
CYP2c19-sub 0.047
CYP2c9-inh 0
CYP2c9-sub 0.057
CYP2d6-inh 0
CYP2d6-sub 0.067
CYP3a4-inh 0.001
CYP3a4-sub 0.012
Excretion
CL 0.425
T12 0.028
Toxicity
hERG 0.015
Ames 0.051
ROA 0.879
SkinSen 0
Carcinogencity 0.027
EI 0.001
Respiratory 0.024
NR-Aromatase 0.532
Antiviral Prediction
Antiviral Yes
Prediction 0.816079
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