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

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Chemoinformaics analysis of RHEIN-8-GLUCOSIDE


Physiochemical Properties
Molecular Weight 446.364 nRot 4
Heavy Atom Molecular Weight 428.22 nRig 25
Exact Molecular Weight 446.085 nRing 4
Solubility: LogS -2.758 nHRing 1
Solubility: LogP 0.705 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 11 No. of Arom Bond 12
nHA 10 APOL 55.8943
nHD 6 BPOL 24.1337
Medicinal Chemistry Properties
QED 0.289
Synth 3.811
Natural Product Likeliness 1.818
NR-PPAR-gamma 0.623
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.227
Pgp-sub 0.416
HIA 0.925
CACO-2 -6.39
Distribution
MDCK 0.0000122
BBB 0.183
PPB 0.754542
VDSS 0.458
Metabolism
FU 0.167237
CYP1A2-inh 0.052
CYP1A2-sub 0.019
CYP2c19-inh 0.014
CYP2c19-sub 0.039
CYP2c9-inh 0.01
CYP2c9-sub 0.043
CYP2d6-inh 0.016
CYP2d6-sub 0.094
CYP3a4-inh 0.036
CYP3a4-sub 0.024
Excretion
CL 1.285
T12 0.357
Toxicity
hERG 0.05
Ames 0.866
ROA 0.018
SkinSen 0.056
Carcinogencity 0.472
EI 0.016
Respiratory 0.024
NR-Aromatase 0.029
Antiviral Prediction
Antiviral Yes
Prediction 0.925533
OSADHI

A database of all the medicinal plants having PAN India presence.
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