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

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Chemoinformaics analysis of lippiolide


Physiochemical Properties
Molecular Weight 470.694 nRot 1
Heavy Atom Molecular Weight 424.326 nRig 31
Exact Molecular Weight 470.34 nRing 7
Solubility: LogS -5.674 nHRing 3
Solubility: LogP 5.624 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 80 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 3
No. of Carbon atom 30 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 83.9805
nHD 1 BPOL 50.4875
Medicinal Chemistry Properties
QED 0.362
Synth 6.435
Natural Product Likeliness 3.137
NR-PPAR-gamma 0.028
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.935
Pgp-sub 0
HIA 0.022
CACO-2 -5.125
Distribution
MDCK 0.0000244
BBB 0.501
PPB 0.957078
VDSS 1.266
Metabolism
FU 0.0385831
CYP1A2-inh 0.019
CYP1A2-sub 0.773
CYP2c19-inh 0.063
CYP2c19-sub 0.951
CYP2c9-inh 0.18
CYP2c9-sub 0.064
CYP2d6-inh 0.017
CYP2d6-sub 0.528
CYP3a4-inh 0.585
CYP3a4-sub 0.777
Excretion
CL 18.997
T12 0.013
Toxicity
hERG 0.025
Ames 0.024
ROA 0.52
SkinSen 0.043
Carcinogencity 0.046
EI 0.009
Respiratory 0.948
NR-Aromatase 0.84
Antiviral Prediction
Antiviral Yes
Prediction 0.509499
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