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

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Chemoinformaics analysis of RUBUSOSIDE


Physiochemical Properties
Molecular Weight 642.739 nRot 6
Heavy Atom Molecular Weight 592.339 nRig 33
Exact Molecular Weight 642.325 nRing 6
Solubility: LogS -1.745 nHRing 2
Solubility: LogP -0.537 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 95 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 45 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 2
No. of Carbon atom 32 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 13 No. of Arom Bond 0
nHA 13 APOL 97.2057
nHD 8 BPOL 57.9724
Medicinal Chemistry Properties
QED 0.102
Synth 6.66
Natural Product Likeliness 2.064
NR-PPAR-gamma 0.155
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.005
Pgp-sub 0.103
HIA 0.93
CACO-2 -6.186
Distribution
MDCK 0.000143761
BBB 0.238
PPB 0.363623
VDSS 0.421
Metabolism
FU 0.369501
CYP1A2-inh 0
CYP1A2-sub 0.869
CYP2c19-inh 0.001
CYP2c19-sub 0.587
CYP2c9-inh 0
CYP2c9-sub 0.063
CYP2d6-inh 0
CYP2d6-sub 0.105
CYP3a4-inh 0.075
CYP3a4-sub 0.011
Excretion
CL 1.051
T12 0.111
Toxicity
hERG 0.004
Ames 0.252
ROA 0.166
SkinSen 0.003
Carcinogencity 0.043
EI 0.003
Respiratory 0.042
NR-Aromatase 0.823
Antiviral Prediction
Antiviral Yes
Prediction 0.754012
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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