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Chemoinformaics analysis of borapetoside D


Physiochemical Properties
Molecular Weight 698.715 nRot 10
Heavy Atom Molecular Weight 652.347 nRig 33
Exact Molecular Weight 698.279 nRing 6
Solubility: LogS -3.093 nHRing 4
Solubility: LogP 0.338 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 95 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 49 No. of Aromatic Carbocycles 0
nHetero 16 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 3
No. of Carbon atom 33 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 16 No. of Arom Bond 5
nHA 16 APOL 98.6145
nHD 7 BPOL 60.0355
Medicinal Chemistry Properties
QED 0.142
Synth 6.49
Natural Product Likeliness 2.462
NR-PPAR-gamma 0.039
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.706
Pgp-sub 0.996
HIA 0.984
CACO-2 -6.263
Distribution
MDCK 0.000174581
BBB 0.1
PPB 0.617051
VDSS 0.527
Metabolism
FU 0.193415
CYP1A2-inh 0.004
CYP1A2-sub 0.085
CYP2c19-inh 0.01
CYP2c19-sub 0.095
CYP2c9-inh 0.002
CYP2c9-sub 0.01
CYP2d6-inh 0.01
CYP2d6-sub 0.082
CYP3a4-inh 0.047
CYP3a4-sub 0.08
Excretion
CL 1.16
T12 0.797
Toxicity
hERG 0.412
Ames 0.072
ROA 0.119
SkinSen 0.126
Carcinogencity 0.759
EI 0.013
Respiratory 0.95
NR-Aromatase 0.568
Antiviral Prediction
Antiviral Yes
Prediction 0.738358
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