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

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Chemoinformaics analysis of RAPANONE


Physiochemical Properties
Molecular Weight 322.445 nRot 12
Heavy Atom Molecular Weight 292.205 nRig 7
Exact Molecular Weight 322.214 nRing 1
Solubility: LogS -3.578 nHRing 0
Solubility: LogP 5.965 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 54.9418
nHD 2 BPOL 31.8322
Medicinal Chemistry Properties
QED 0.197
Synth 2.608
Natural Product Likeliness 1.418
NR-PPAR-gamma 0.982
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.002
HIA 0.007
CACO-2 -4.977
Distribution
MDCK 0.0000219
BBB 0.021
PPB 0.99142
VDSS 4.499
Metabolism
FU 0.0147015
CYP1A2-inh 0.808
CYP1A2-sub 0.203
CYP2c19-inh 0.517
CYP2c19-sub 0.061
CYP2c9-inh 0.408
CYP2c9-sub 0.859
CYP2d6-inh 0.82
CYP2d6-sub 0.424
CYP3a4-inh 0.139
CYP3a4-sub 0.04
Excretion
CL 8.652
T12 0.834
Toxicity
hERG 0.017
Ames 0.499
ROA 0.081
SkinSen 0.974
Carcinogencity 0.157
EI 0.941
Respiratory 0.32
NR-Aromatase 0.927
Antiviral Prediction
Antiviral Yes
Prediction 0.730047
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A database of all the medicinal plants having PAN India presence.
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