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

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Chemoinformaics analysis of SWIETEMAHONIN B


Physiochemical Properties
Molecular Weight 600.661 nRot 6
Heavy Atom Molecular Weight 560.341 nRig 32
Exact Molecular Weight 600.257 nRing 6
Solubility: LogS -4.65 nHRing 3
Solubility: LogP 3.243 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 83 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 2
No. of Carbon atom 32 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 11 No. of Arom Bond 5
nHA 11 APOL 88.9337
nHD 0 BPOL 54.8843
Medicinal Chemistry Properties
QED 0.267
Synth 6.71
Natural Product Likeliness 2.827
NR-PPAR-gamma 0.63
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.014
HIA 0.046
CACO-2 -5.207
Distribution
MDCK 0.0000718
BBB 0.796
PPB 0.791733
VDSS 1.971
Metabolism
FU 0.198478
CYP1A2-inh 0.003
CYP1A2-sub 0.099
CYP2c19-inh 0.037
CYP2c19-sub 0.355
CYP2c9-inh 0.172
CYP2c9-sub 0.032
CYP2d6-inh 0.012
CYP2d6-sub 0.104
CYP3a4-inh 0.599
CYP3a4-sub 0.587
Excretion
CL 14.446
T12 0.034
Toxicity
hERG 0.036
Ames 0.016
ROA 0.988
SkinSen 0.015
Carcinogencity 0.048
EI 0.02
Respiratory 0.979
NR-Aromatase 0.036
Antiviral Prediction
Antiviral Yes
Prediction 0.812402
OSADHI

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