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

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Chemoinformaics analysis of Acetyl-Oleanolic Acid


Physiochemical Properties
Molecular Weight 498.748 nRot 2
Heavy Atom Molecular Weight 448.348 nRig 28
Exact Molecular Weight 498.371 nRing 5
Solubility: LogS -5.156 nHRing 0
Solubility: LogP 6.833 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 86 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 89.9876
nHD 1 BPOL 53.6324
Medicinal Chemistry Properties
QED 0.311
Synth 4.624
Natural Product Likeliness 3.217
NR-PPAR-gamma 0.972
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.025
CACO-2 -5.107
Distribution
MDCK 0.0000149
BBB 0.34
PPB 0.999241
VDSS 0.73
Metabolism
FU 0.0271504
CYP1A2-inh 0.006
CYP1A2-sub 0.247
CYP2c19-inh 0.023
CYP2c19-sub 0.94
CYP2c9-inh 0.12
CYP2c9-sub 0.852
CYP2d6-inh 0.012
CYP2d6-sub 0.262
CYP3a4-inh 0.132
CYP3a4-sub 0.331
Excretion
CL 1.604
T12 0.015
Toxicity
hERG 0.001
Ames 0.02
ROA 0.067
SkinSen 0.012
Carcinogencity 0.04
EI 0.208
Respiratory 0.96
NR-Aromatase 0.72
Antiviral Prediction
Antiviral Yes
Prediction 0.735503
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A database of all the medicinal plants having PAN India presence.
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