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

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Chemoinformaics analysis of LOPHIRONE A


Physiochemical Properties
Molecular Weight 510.498 nRot 6
Heavy Atom Molecular Weight 488.322 nRig 31
Exact Molecular Weight 510.131 nRing 5
Solubility: LogS -4.3 nHRing 1
Solubility: LogP 4.666 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 60 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 38 No. of Aromatic Carbocycles 4
nHetero 8 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 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 28
No. of Oxygen atom 8 No. of Arom Bond 29
nHA 8 APOL 71.1854
nHD 5 BPOL 25.5426
Medicinal Chemistry Properties
QED 0.198
Synth 3.387
Natural Product Likeliness 0.842
NR-PPAR-gamma 0.759
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.359
Pgp-sub 0.08
HIA 0.92
CACO-2 -5.199
Distribution
MDCK 0.00000653
BBB 0.005
PPB 0.982003
VDSS 0.24
Metabolism
FU 0.0180687
CYP1A2-inh 0.615
CYP1A2-sub 0.374
CYP2c19-inh 0.941
CYP2c19-sub 0.046
CYP2c9-inh 0.777
CYP2c9-sub 0.981
CYP2d6-inh 0.887
CYP2d6-sub 0.87
CYP3a4-inh 0.872
CYP3a4-sub 0.175
Excretion
CL 6.872
T12 0.47
Toxicity
hERG 0.089
Ames 0.221
ROA 0.912
SkinSen 0.923
Carcinogencity 0.489
EI 0.849
Respiratory 0.028
NR-Aromatase 0.948
Antiviral Prediction
Antiviral Yes
Prediction 0.651452
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