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

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Chemoinformaics analysis of RISHITINONE


Physiochemical Properties
Molecular Weight 236.355 nRot 1
Heavy Atom Molecular Weight 212.163 nRig 13
Exact Molecular Weight 236.178 nRing 2
Solubility: LogS -3.186 nHRing 0
Solubility: LogP 2.637 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 42.657
nHD 1 BPOL 24.945
Medicinal Chemistry Properties
QED 0.711
Synth 4.368
Natural Product Likeliness 3.013
NR-PPAR-gamma 0.124
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.062
HIA 0.01
CACO-2 -4.55
Distribution
MDCK 0.000025
BBB 0.886
PPB 0.415967
VDSS 1.17
Metabolism
FU 0.556519
CYP1A2-inh 0.024
CYP1A2-sub 0.58
CYP2c19-inh 0.028
CYP2c19-sub 0.892
CYP2c9-inh 0.037
CYP2c9-sub 0.27
CYP2d6-inh 0.002
CYP2d6-sub 0.792
CYP3a4-inh 0.058
CYP3a4-sub 0.359
Excretion
CL 17.666
T12 0.414
Toxicity
hERG 0.013
Ames 0.009
ROA 0.092
SkinSen 0.094
Carcinogencity 0.216
EI 0.286
Respiratory 0.755
NR-Aromatase 0.005
Antiviral Prediction
Antiviral Yes
Prediction 0.934563
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A database of all the medicinal plants having PAN India presence.
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