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Chemoinformaics analysis of Sodium oleanolate


Physiochemical Properties
Molecular Weight 478.693 nRot 1
Heavy Atom Molecular Weight 431.317 nRig 27
Exact Molecular Weight 478.342 nRing 5
Solubility: LogS -5.598 nHRing 0
Solubility: LogP 5.711 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 81 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 47 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 3 APOL 107.955
nHD 1 BPOL 48.8867
Medicinal Chemistry Properties
QED 0.501
Synth 4.848
Natural Product Likeliness 2.966
NR-PPAR-gamma 0.809
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.012
Pgp-sub 0
HIA 0.018
CACO-2 -5.169
Distribution
MDCK 0.0000129
BBB 0.169
PPB 0.96474
VDSS 0.914
Metabolism
FU 0.0349949
CYP1A2-inh 0.018
CYP1A2-sub 0.357
CYP2c19-inh 0.054
CYP2c19-sub 0.896
CYP2c9-inh 0.238
CYP2c9-sub 0.273
CYP2d6-inh 0.01
CYP2d6-sub 0.132
CYP3a4-inh 0.427
CYP3a4-sub 0.272
Excretion
CL 3.348
T12 0.066
Toxicity
hERG 0.014
Ames 0.003
ROA 0.713
SkinSen 0.173
Carcinogencity 0.112
EI 0.163
Respiratory 0.982
NR-Aromatase 0.618
Antiviral Prediction
Antiviral No
Prediction 0.603851
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