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

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Chemoinformaics analysis of lippiolic acid


Physiochemical Properties
Molecular Weight 456.711 nRot 5
Heavy Atom Molecular Weight 408.327 nRig 23
Exact Molecular Weight 456.36 nRing 4
Solubility: LogS -5.204 nHRing 0
Solubility: LogP 5.805 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 81 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 84.5121
nHD 2 BPOL 49.0219
Medicinal Chemistry Properties
QED 0.428
Synth 5.021
Natural Product Likeliness 2.854
NR-PPAR-gamma 0.6
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.007
Pgp-sub 0
HIA 0.027
CACO-2 -5.259
Distribution
MDCK 0.0000139
BBB 0.883
PPB 0.968611
VDSS 0.687
Metabolism
FU 0.0297714
CYP1A2-inh 0.009
CYP1A2-sub 0.599
CYP2c19-inh 0.015
CYP2c19-sub 0.941
CYP2c9-inh 0.087
CYP2c9-sub 0.719
CYP2d6-inh 0.003
CYP2d6-sub 0.816
CYP3a4-inh 0.093
CYP3a4-sub 0.198
Excretion
CL 15.802
T12 0.06
Toxicity
hERG 0.019
Ames 0.022
ROA 0.288
SkinSen 0.042
Carcinogencity 0.025
EI 0.009
Respiratory 0.839
NR-Aromatase 0.139
Antiviral Prediction
Antiviral No
Prediction 0.719661
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