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

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Chemoinformaics analysis of Bayogenin


Physiochemical Properties
Molecular Weight 488.709 nRot 2
Heavy Atom Molecular Weight 440.325 nRig 24
Exact Molecular Weight 488.35 nRing 5
Solubility: LogS -3.762 nHRing 0
Solubility: LogP 0.993 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 83 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 86.1161
nHD 4 BPOL 49.0219
Medicinal Chemistry Properties
QED 0.3
Synth 3.972
Natural Product Likeliness 1.81
NR-PPAR-gamma 0.955
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.975
HIA 0.91
CACO-2 -5.823
Distribution
MDCK 0.0000362
BBB 0.139
PPB 0.754168
VDSS 1.115
Metabolism
FU 0.217598
CYP1A2-inh 0.026
CYP1A2-sub 0.315
CYP2c19-inh 0.012
CYP2c19-sub 0.249
CYP2c9-inh 0.006
CYP2c9-sub 0.622
CYP2d6-inh 0.01
CYP2d6-sub 0.236
CYP3a4-inh 0.041
CYP3a4-sub 0.043
Excretion
CL 3.683
T12 0.519
Toxicity
hERG 0.026
Ames 0.605
ROA 0.054
SkinSen 0.052
Carcinogencity 0.03
EI 0.012
Respiratory 0.059
NR-Aromatase 0.885
Antiviral Prediction
Antiviral Yes
Prediction 0.602406
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