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

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Chemoinformaics analysis of BOERAVINONE F


Physiochemical Properties
Molecular Weight 326.26 nRot 0
Heavy Atom Molecular Weight 316.18 nRig 23
Exact Molecular Weight 326.043 nRing 4
Solubility: LogS -3.865 nHRing 2
Solubility: LogP 2.706 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 7 No. of Arom Bond 21
nHA 7 APOL 40.6719
nHD 3 BPOL 15.2401
Medicinal Chemistry Properties
QED 0.258
Synth 2.845
Natural Product Likeliness 1.616
NR-PPAR-gamma 0.963
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.981
HIA 0.073
CACO-2 -4.999
Distribution
MDCK 0.00000991
BBB 0.008
PPB 0.893905
VDSS 0.704
Metabolism
FU 0.145476
CYP1A2-inh 0.945
CYP1A2-sub 0.642
CYP2c19-inh 0.089
CYP2c19-sub 0.056
CYP2c9-inh 0.569
CYP2c9-sub 0.92
CYP2d6-inh 0.451
CYP2d6-sub 0.222
CYP3a4-inh 0.275
CYP3a4-sub 0.045
Excretion
CL 2.244
T12 0.773
Toxicity
hERG 0.004
Ames 0.326
ROA 0.064
SkinSen 0.879
Carcinogencity 0.051
EI 0.925
Respiratory 0.065
NR-Aromatase 0.843
Antiviral Prediction
Antiviral Yes
Prediction 0.644707
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