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

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Chemoinformaics analysis of RUBUSIC ACID


Physiochemical Properties
Molecular Weight 472.71 nRot 1
Heavy Atom Molecular Weight 424.326 nRig 27
Exact Molecular Weight 472.355 nRing 5
Solubility: LogS -3.766 nHRing 0
Solubility: LogP 5.144 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 82 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 85.3141
nHD 3 BPOL 49.0219
Medicinal Chemistry Properties
QED 0.397
Synth 4.89
Natural Product Likeliness 3.181
NR-PPAR-gamma 0.968
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0
HIA 0.024
CACO-2 -5.292
Distribution
MDCK 0.0000156
BBB 0.963
PPB 0.921651
VDSS 0.825
Metabolism
FU 0.063669
CYP1A2-inh 0.004
CYP1A2-sub 0.235
CYP2c19-inh 0.011
CYP2c19-sub 0.917
CYP2c9-inh 0.116
CYP2c9-sub 0.905
CYP2d6-inh 0.003
CYP2d6-sub 0.396
CYP3a4-inh 0.103
CYP3a4-sub 0.205
Excretion
CL 4.195
T12 0.024
Toxicity
hERG 0.001
Ames 0.026
ROA 0.093
SkinSen 0.01
Carcinogencity 0.038
EI 0.131
Respiratory 0.972
NR-Aromatase 0.774
Antiviral Prediction
Antiviral No
Prediction 0.678026
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A database of all the medicinal plants having PAN India presence.
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