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

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Chemoinformaics analysis of RAUVOMITINE


Physiochemical Properties
Molecular Weight 502.611 nRot 5
Heavy Atom Molecular Weight 468.339 nRig 32
Exact Molecular Weight 502.247 nRing 8
Solubility: LogS -4.991 nHRing 5
Solubility: LogP 3.855 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 71 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 37 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 1
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 4
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 2 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 7 APOL 78.981
nHD 0 BPOL 45.341
Medicinal Chemistry Properties
QED 0.452
Synth 6.327
Natural Product Likeliness 1.714
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.437
HIA 0.06
CACO-2 -4.79
Distribution
MDCK 0.0000418
BBB 0.979
PPB 0.910008
VDSS 1.56
Metabolism
FU 0.0524555
CYP1A2-inh 0.06
CYP1A2-sub 0.572
CYP2c19-inh 0.565
CYP2c19-sub 0.947
CYP2c9-inh 0.59
CYP2c9-sub 0.782
CYP2d6-inh 0.82
CYP2d6-sub 0.905
CYP3a4-inh 0.896
CYP3a4-sub 0.917
Excretion
CL 12.892
T12 0.066
Toxicity
hERG 0.004
Ames 0.039
ROA 0.978
SkinSen 0.023
Carcinogencity 0.143
EI 0.01
Respiratory 0.936
NR-Aromatase 0.013
Antiviral Prediction
Antiviral Yes
Prediction 0.88473
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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