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

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Chemoinformaics analysis of RHODIOSIN


Physiochemical Properties
Molecular Weight 610.521 nRot 6
Heavy Atom Molecular Weight 580.281 nRig 30
Exact Molecular Weight 610.153 nRing 5
Solubility: LogS -3.324 nHRing 3
Solubility: LogP -0.71 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 73 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 16 No. of Arom Bond 17
nHA 16 APOL 77.9258
nHD 10 BPOL 39.6442
Medicinal Chemistry Properties
QED 0.14
Synth 4.823
Natural Product Likeliness 2.223
NR-PPAR-gamma 0.951
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.984
HIA 0.922
CACO-2 -6.45
Distribution
MDCK 0.0000429
BBB 0.057
PPB 0.80825
VDSS 0.73
Metabolism
FU 0.119911
CYP1A2-inh 0.01
CYP1A2-sub 0.017
CYP2c19-inh 0.006
CYP2c19-sub 0.053
CYP2c9-inh 0.001
CYP2c9-sub 0.13
CYP2d6-inh 0.002
CYP2d6-sub 0.135
CYP3a4-inh 0.008
CYP3a4-sub 0.004
Excretion
CL 1.372
T12 0.46
Toxicity
hERG 0.013
Ames 0.831
ROA 0.058
SkinSen 0.03
Carcinogencity 0.167
EI 0.006
Respiratory 0.011
NR-Aromatase 0.967
Antiviral Prediction
Antiviral Yes
Prediction 0.805032
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A database of all the medicinal plants having PAN India presence.
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