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

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Chemoinformaics analysis of Thalirugidine


Physiochemical Properties
Molecular Weight 670.803 nRot 11
Heavy Atom Molecular Weight 624.435 nRig 34
Exact Molecular Weight 670.325 nRing 6
Solubility: LogS -4.111 nHRing 2
Solubility: LogP 4.902 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 95 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 49 No. of Aromatic Carbocycles 4
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 39 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 24
No. of Oxygen atom 8 No. of Arom Bond 24
nHA 10 APOL 104.418
nHD 2 BPOL 59.9835
Medicinal Chemistry Properties
QED 0.185
Synth 3.921
Natural Product Likeliness 0.582
NR-PPAR-gamma 0.025
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.995
Pgp-sub 0.846
HIA 0.007
CACO-2 -5.564
Distribution
MDCK 0.0000315
BBB 0.055
PPB 0.585574
VDSS 1.194
Metabolism
FU 0.414944
CYP1A2-inh 0.038
CYP1A2-sub 0.976
CYP2c19-inh 0.053
CYP2c19-sub 0.972
CYP2c9-inh 0.028
CYP2c9-sub 0.704
CYP2d6-inh 0.005
CYP2d6-sub 0.957
CYP3a4-inh 0.114
CYP3a4-sub 0.961
Excretion
CL 13.124
T12 0.597
Toxicity
hERG 0.966
Ames 0.038
ROA 0.403
SkinSen 0.922
Carcinogencity 0.019
EI 0.005
Respiratory 0.479
NR-Aromatase 0.575
Antiviral Prediction
Antiviral Yes
Prediction 0.942583
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A database of all the medicinal plants having PAN India presence.
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