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

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Chemoinformaics analysis of Tuberoside R


Physiochemical Properties
Molecular Weight 772.926 nRot 10
Heavy Atom Molecular Weight 708.414 nRig 36
Exact Molecular Weight 772.424 nRing 7
Solubility: LogS -1.877 nHRing 3
Solubility: LogP -0.862 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 118 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 54 No. of Aromatic Carbocycles 0
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 64 No. of Saturated Hetero Cycles 2
No. of Carbon atom 39 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 15 No. of Arom Bond 0
nHA 15 APOL 119.835
nHD 10 BPOL 72.8852
Medicinal Chemistry Properties
QED 0.125
Synth 6.025
Natural Product Likeliness 2.109
NR-PPAR-gamma 0.128
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.01
Pgp-sub 0.317
HIA 0.993
CACO-2 -5.859
Distribution
MDCK 0.000216378
BBB 0.146
PPB 0.592143
VDSS 0.226
Metabolism
FU 0.101469
CYP1A2-inh 0
CYP1A2-sub 0.063
CYP2c19-inh 0.001
CYP2c19-sub 0.134
CYP2c9-inh 0
CYP2c9-sub 0.073
CYP2d6-inh 0
CYP2d6-sub 0.091
CYP3a4-inh 0.021
CYP3a4-sub 0.071
Excretion
CL 1.055
T12 0.095
Toxicity
hERG 0.13
Ames 0.085
ROA 0.902
SkinSen 0.018
Carcinogencity 0.024
EI 0.003
Respiratory 0.036
NR-Aromatase 0.78
Antiviral Prediction
Antiviral Yes
Prediction 0.855153
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