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Chemoinformaics analysis of Lophanthoidin B


Physiochemical Properties
Molecular Weight 448.512 nRot 4
Heavy Atom Molecular Weight 416.256 nRig 19
Exact Molecular Weight 448.21 nRing 3
Solubility: LogS -3.404 nHRing 0
Solubility: LogP 3.364 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 64 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 67.8334
nHD 2 BPOL 39.0466
Medicinal Chemistry Properties
QED 0.361
Synth 4.656
Natural Product Likeliness 1.883
NR-PPAR-gamma 0.539
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.053
Pgp-sub 0.064
HIA 0.195
CACO-2 -4.816
Distribution
MDCK 0.0000207
BBB 0.31
PPB 0.914633
VDSS 1.635
Metabolism
FU 0.124154
CYP1A2-inh 0.02
CYP1A2-sub 0.123
CYP2c19-inh 0.022
CYP2c19-sub 0.583
CYP2c9-inh 0.339
CYP2c9-sub 0.961
CYP2d6-inh 0.019
CYP2d6-sub 0.148
CYP3a4-inh 0.199
CYP3a4-sub 0.431
Excretion
CL 1.232
T12 0.258
Toxicity
hERG 0.011
Ames 0.066
ROA 0.937
SkinSen 0.766
Carcinogencity 0.024
EI 0.873
Respiratory 0.918
NR-Aromatase 0.898
Antiviral Prediction
Antiviral Yes
Prediction 0.804721
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