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

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Chemoinformaics analysis of Scammonin


Physiochemical Properties
Molecular Weight 1021.2 nRot 12
Heavy Atom Molecular Weight 936.529 nRig 46
Exact Molecular Weight 1020.55 nRing 5
Solubility: LogS -4.082 nHRing 5
Solubility: LogP 4.445 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 155 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 71 No. of Aromatic Carbocycles 0
nHetero 21 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 84 No. of Saturated Hetero Cycles 5
No. of Carbon atom 50 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 21 No. of Arom Bond 0
nHA 21 APOL 156.353
nHD 7 BPOL 105.969
Medicinal Chemistry Properties
QED 0.064
Synth 7.516
Natural Product Likeliness 1.747
NR-PPAR-gamma 0.033
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.975
HIA 0.973
CACO-2 -5.636
Distribution
MDCK 0.000180611
BBB 0.049
PPB 0.873125
VDSS 0.554
Metabolism
FU 0.085268
CYP1A2-inh 0
CYP1A2-sub 0.064
CYP2c19-inh 0.004
CYP2c19-sub 0.085
CYP2c9-inh 0.001
CYP2c9-sub 0.045
CYP2d6-inh 0.006
CYP2d6-sub 0.028
CYP3a4-inh 0.453
CYP3a4-sub 0.092
Excretion
CL 0.705
T12 0.028
Toxicity
hERG 0.069
Ames 0.115
ROA 0.62
SkinSen 0.023
Carcinogencity 0.046
EI 0.002
Respiratory 0.021
NR-Aromatase 0.61
Antiviral Prediction
Antiviral Yes
Prediction 0.587214
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A database of all the medicinal plants having PAN India presence.
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