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

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Chemoinformaics analysis of ROCKOGENIN


Physiochemical Properties
Molecular Weight 432.645 nRot 0
Heavy Atom Molecular Weight 388.293 nRig 30
Exact Molecular Weight 432.324 nRing 6
Solubility: LogS -4.898 nHRing 2
Solubility: LogP 4.206 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 75 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 77.6369
nHD 2 BPOL 47.6131
Medicinal Chemistry Properties
QED 0.579
Synth 5.454
Natural Product Likeliness 3.299
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.167
Pgp-sub 0.012
HIA 0.007
CACO-2 -4.822
Distribution
MDCK 0.000139189
BBB 0.731
PPB 0.926617
VDSS 1.655
Metabolism
FU 0.0226941
CYP1A2-inh 0.012
CYP1A2-sub 0.468
CYP2c19-inh 0.021
CYP2c19-sub 0.921
CYP2c9-inh 0.09
CYP2c9-sub 0.113
CYP2d6-inh 0
CYP2d6-sub 0.819
CYP3a4-inh 0.078
CYP3a4-sub 0.359
Excretion
CL 23.698
T12 0.045
Toxicity
hERG 0.166
Ames 0.027
ROA 0.445
SkinSen 0.888
Carcinogencity 0.019
EI 0.008
Respiratory 0.813
NR-Aromatase 0.016
Antiviral Prediction
Antiviral Yes
Prediction 0.740165
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A database of all the medicinal plants having PAN India presence.
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