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

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Chemoinformaics analysis of Erythbigenin


Physiochemical Properties
Molecular Weight 452.503 nRot 6
Heavy Atom Molecular Weight 424.279 nRig 20
Exact Molecular Weight 452.184 nRing 3
Solubility: LogS -2.977 nHRing 1
Solubility: LogP 6 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 61 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 67.7042
nHD 4 BPOL 32.4298
Medicinal Chemistry Properties
QED 0.295
Synth 3.372
Natural Product Likeliness 1.833
NR-PPAR-gamma 0.952
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.666
Pgp-sub 0.988
HIA 0.132
CACO-2 -4.991
Distribution
MDCK 0.00000946
BBB 0.001
PPB 0.882254
VDSS 0.879
Metabolism
FU 0.137765
CYP1A2-inh 0.549
CYP1A2-sub 0.276
CYP2c19-inh 0.782
CYP2c19-sub 0.057
CYP2c9-inh 0.838
CYP2c9-sub 0.892
CYP2d6-inh 0.596
CYP2d6-sub 0.206
CYP3a4-inh 0.207
CYP3a4-sub 0.077
Excretion
CL 6.474
T12 0.682
Toxicity
hERG 0.026
Ames 0.017
ROA 0.36
SkinSen 0.932
Carcinogencity 0.048
EI 0.334
Respiratory 0.341
NR-Aromatase 0.837
Antiviral Prediction
Antiviral Yes
Prediction 0.797172
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