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

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Chemoinformaics analysis of Borapetoside E


Physiochemical Properties
Molecular Weight 536.574 nRot 7
Heavy Atom Molecular Weight 500.286 nRig 27
Exact Molecular Weight 536.226 nRing 5
Solubility: LogS -3.727 nHRing 3
Solubility: LogP 1.442 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 74 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 11 No. of Arom Bond 5
nHA 11 APOL 77.9165
nHD 4 BPOL 46.5315
Medicinal Chemistry Properties
QED 0.367
Synth 6.035
Natural Product Likeliness 2.892
NR-PPAR-gamma 0.087
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.909
Pgp-sub 0.977
HIA 0.91
CACO-2 -5.346
Distribution
MDCK 0.0000916
BBB 0.097
PPB 0.765644
VDSS 1.225
Metabolism
FU 0.167174
CYP1A2-inh 0.012
CYP1A2-sub 0.13
CYP2c19-inh 0.017
CYP2c19-sub 0.361
CYP2c9-inh 0.017
CYP2c9-sub 0.027
CYP2d6-inh 0.006
CYP2d6-sub 0.11
CYP3a4-inh 0.267
CYP3a4-sub 0.206
Excretion
CL 5.294
T12 0.727
Toxicity
hERG 0.275
Ames 0.081
ROA 0.517
SkinSen 0.119
Carcinogencity 0.862
EI 0.022
Respiratory 0.959
NR-Aromatase 0.533
Antiviral Prediction
Antiviral Yes
Prediction 0.828472
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