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

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Chemoinformaics analysis of Uralenin


Physiochemical Properties
Molecular Weight 354.358 nRot 3
Heavy Atom Molecular Weight 336.214 nRig 19
Exact Molecular Weight 354.11 nRing 3
Solubility: LogS -3.36 nHRing 1
Solubility: LogP 4.543 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 50.2143
nHD 4 BPOL 20.6617
Medicinal Chemistry Properties
QED 0.421
Synth 2.836
Natural Product Likeliness 2.03
NR-PPAR-gamma 0.975
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.015
Pgp-sub 0.961
HIA 0.029
CACO-2 -5.072
Distribution
MDCK 0.0000117
BBB 0.004
PPB 0.943315
VDSS 0.698
Metabolism
FU 0.0628236
CYP1A2-inh 0.962
CYP1A2-sub 0.177
CYP2c19-inh 0.536
CYP2c19-sub 0.051
CYP2c9-inh 0.763
CYP2c9-sub 0.721
CYP2d6-inh 0.809
CYP2d6-sub 0.284
CYP3a4-inh 0.407
CYP3a4-sub 0.083
Excretion
CL 8.046
T12 0.871
Toxicity
hERG 0.033
Ames 0.317
ROA 0.065
SkinSen 0.953
Carcinogencity 0.062
EI 0.913
Respiratory 0.27
NR-Aromatase 0.913
Antiviral Prediction
Antiviral Yes
Prediction 0.881096
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