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

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Chemoinformaics analysis of ROBUSTAFLAVONE


Physiochemical Properties
Molecular Weight 538.464 nRot 3
Heavy Atom Molecular Weight 520.32 nRig 36
Exact Molecular Weight 538.09 nRing 6
Solubility: LogS -4.004 nHRing 2
Solubility: LogP 6.077 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 6
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 40 No. of Aromatic Carbocycles 4
nHetero 10 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 32
No. of Oxygen atom 10 No. of Arom Bond 34
nHA 10 APOL 70.1223
nHD 6 BPOL 23.2657
Medicinal Chemistry Properties
QED 0.177
Synth 3.034
Natural Product Likeliness 1.184
NR-PPAR-gamma 0.983
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.021
Pgp-sub 0.02
HIA 0.565
CACO-2 -5.259
Distribution
MDCK 0.00000816
BBB 0.001
PPB 0.987945
VDSS 0.463
Metabolism
FU 0.0402796
CYP1A2-inh 0.895
CYP1A2-sub 0.101
CYP2c19-inh 0.642
CYP2c19-sub 0.034
CYP2c9-inh 0.554
CYP2c9-sub 0.879
CYP2d6-inh 0.161
CYP2d6-sub 0.462
CYP3a4-inh 0.236
CYP3a4-sub 0.057
Excretion
CL 2.862
T12 0.521
Toxicity
hERG 0.164
Ames 0.191
ROA 0.031
SkinSen 0.922
Carcinogencity 0.037
EI 0.908
Respiratory 0.035
NR-Aromatase 0.975
Antiviral Prediction
Antiviral Yes
Prediction 0.67645
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