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

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Chemoinformaics analysis of Betavulgaroside I


Physiochemical Properties
Molecular Weight 955.057 nRot 10
Heavy Atom Molecular Weight 884.497 nRig 47
Exact Molecular Weight 954.446 nRing 8
Solubility: LogS -3.636 nHRing 3
Solubility: LogP 3.006 No. of Aliphatic Rings 8
Acid Count 3 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 137 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 67 No. of Aromatic Carbocycles 0
nHetero 20 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 70 No. of Saturated Hetero Cycles 3
No. of Carbon atom 47 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 20 No. of Arom Bond 0
nHA 17 APOL 141.206
nHD 9 BPOL 85.8485
Medicinal Chemistry Properties
QED 0.085
Synth 6.464
Natural Product Likeliness 2.451
NR-PPAR-gamma 0.626
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.006
Pgp-sub 0.015
HIA 0.938
CACO-2 -6.423
Distribution
MDCK 0.0000269
BBB 0.202
PPB 0.800807
VDSS 0.462
Metabolism
FU 0.151406
CYP1A2-inh 0
CYP1A2-sub 0.441
CYP2c19-inh 0.001
CYP2c19-sub 0.056
CYP2c9-inh 0.002
CYP2c9-sub 0.018
CYP2d6-inh 0.016
CYP2d6-sub 0.051
CYP3a4-inh 0.028
CYP3a4-sub 0.004
Excretion
CL 0.599
T12 0.762
Toxicity
hERG 0.005
Ames 0.451
ROA 0.186
SkinSen 0.032
Carcinogencity 0.17
EI 0.007
Respiratory 0.729
NR-Aromatase 0.691
Antiviral Prediction
Antiviral Yes
Prediction 0.855181
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