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

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Chemoinformaics analysis of Tinosporide


Physiochemical Properties
Molecular Weight 374.389 nRot 1
Heavy Atom Molecular Weight 352.213 nRig 28
Exact Molecular Weight 374.137 nRing 7
Solubility: LogS -4.6 nHRing 5
Solubility: LogP 2.795 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 49 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 4
No. of Carbon atom 20 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 7 No. of Arom Bond 5
nHA 7 APOL 53.6834
nHD 1 BPOL 30.7506
Medicinal Chemistry Properties
QED 0.59
Synth 5.848
Natural Product Likeliness 3.495
NR-PPAR-gamma 0.828
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.984
Pgp-sub 0.004
HIA 0.053
CACO-2 -5.223
Distribution
MDCK 0.0000316
BBB 0.686
PPB 0.869387
VDSS 2.35
Metabolism
FU 0.191014
CYP1A2-inh 0.021
CYP1A2-sub 0.431
CYP2c19-inh 0.22
CYP2c19-sub 0.541
CYP2c9-inh 0.234
CYP2c9-sub 0.043
CYP2d6-inh 0.013
CYP2d6-sub 0.204
CYP3a4-inh 0.733
CYP3a4-sub 0.33
Excretion
CL 14.938
T12 0.044
Toxicity
hERG 0.025
Ames 0.033
ROA 0.993
SkinSen 0.072
Carcinogencity 0.353
EI 0.011
Respiratory 0.942
NR-Aromatase 0.851
Antiviral Prediction
Antiviral Yes
Prediction 0.552994
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