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

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Chemoinformaics analysis of Ineupatolide


Physiochemical Properties
Molecular Weight 480.554 nRot 5
Heavy Atom Molecular Weight 444.266 nRig 21
Exact Molecular Weight 480.236 nRing 3
Solubility: LogS -3.292 nHRing 3
Solubility: LogP 2.268 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 70 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 3
No. of Carbon atom 25 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 72.9725
nHD 2 BPOL 45.6635
Medicinal Chemistry Properties
QED 0.346
Synth 6.268
Natural Product Likeliness 3.101
NR-PPAR-gamma 0.731
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.995
Pgp-sub 0
HIA 0.182
CACO-2 -4.853
Distribution
MDCK 0.0000253
BBB 0.701
PPB 0.63628
VDSS 1.784
Metabolism
FU 0.219153
CYP1A2-inh 0.028
CYP1A2-sub 0.336
CYP2c19-inh 0.086
CYP2c19-sub 0.501
CYP2c9-inh 0.247
CYP2c9-sub 0.056
CYP2d6-inh 0.032
CYP2d6-sub 0.083
CYP3a4-inh 0.722
CYP3a4-sub 0.305
Excretion
CL 13.143
T12 0.091
Toxicity
hERG 0.016
Ames 0.014
ROA 0.866
SkinSen 0.287
Carcinogencity 0.057
EI 0.009
Respiratory 0.303
NR-Aromatase 0.786
Antiviral Prediction
Antiviral Yes
Prediction 0.788003
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A database of all the medicinal plants having PAN India presence.
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