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

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Chemoinformaics analysis of cudraflavone A


Physiochemical Properties
Molecular Weight 418.445 nRot 1
Heavy Atom Molecular Weight 396.269 nRig 28
Exact Molecular Weight 418.142 nRing 5
Solubility: LogS -3.287 nHRing 3
Solubility: LogP 5.575 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 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 61.2314
nHD 2 BPOL 28.1466
Medicinal Chemistry Properties
QED 0.511
Synth 3.924
Natural Product Likeliness 2.833
NR-PPAR-gamma 0.925
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.972
Pgp-sub 0.012
HIA 0.056
CACO-2 -4.762
Distribution
MDCK 0.0000141
BBB 0.008
PPB 0.935153
VDSS 0.661
Metabolism
FU 0.0768674
CYP1A2-inh 0.381
CYP1A2-sub 0.583
CYP2c19-inh 0.93
CYP2c19-sub 0.101
CYP2c9-inh 0.918
CYP2c9-sub 0.953
CYP2d6-inh 0.866
CYP2d6-sub 0.351
CYP3a4-inh 0.565
CYP3a4-sub 0.195
Excretion
CL 1.068
T12 0.126
Toxicity
hERG 0.019
Ames 0.733
ROA 0.788
SkinSen 0.287
Carcinogencity 0.412
EI 0.403
Respiratory 0.83
NR-Aromatase 0.969
Antiviral Prediction
Antiviral Yes
Prediction 0.695673
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