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

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Chemoinformaics analysis of RUBELLIN


Physiochemical Properties
Molecular Weight 620.648 nRot 2
Heavy Atom Molecular Weight 580.328 nRig 38
Exact Molecular Weight 620.247 nRing 7
Solubility: LogS -1.541 nHRing 3
Solubility: LogP -0.207 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 84 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 44 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 2
No. of Carbon atom 31 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 13 No. of Arom Bond 6
nHA 13 APOL 88.8677
nHD 6 BPOL 50.5443
Medicinal Chemistry Properties
QED 0.225
Synth 6.845
Natural Product Likeliness 2.66
NR-PPAR-gamma 0.897
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.007
Pgp-sub 0.992
HIA 0.97
CACO-2 -6.121
Distribution
MDCK 0.0000935
BBB 0.092
PPB 0.471454
VDSS 0.552
Metabolism
FU 0.387659
CYP1A2-inh 0.001
CYP1A2-sub 0.954
CYP2c19-inh 0.005
CYP2c19-sub 0.384
CYP2c9-inh 0.004
CYP2c9-sub 0.041
CYP2d6-inh 0.002
CYP2d6-sub 0.124
CYP3a4-inh 0.037
CYP3a4-sub 0.164
Excretion
CL 1.524
T12 0.029
Toxicity
hERG 0.052
Ames 0.129
ROA 0.999
SkinSen 0.042
Carcinogencity 0.444
EI 0.003
Respiratory 0.983
NR-Aromatase 0.934
Antiviral Prediction
Antiviral Yes
Prediction 0.898045
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A database of all the medicinal plants having PAN India presence.
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