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Chemoinformaics analysis of n-methylcephaeline


Physiochemical Properties
Molecular Weight 480.649 nRot 7
Heavy Atom Molecular Weight 440.329 nRig 27
Exact Molecular Weight 480.299 nRing 5
Solubility: LogS -3.069 nHRing 3
Solubility: LogP 3.933 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 75 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 35 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 1
No. of Carbon atom 29 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 6 APOL 80.5097
nHD 1 BPOL 49.3523
Medicinal Chemistry Properties
QED 0.606
Synth 3.907
Natural Product Likeliness 0.957
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.972
Pgp-sub 0.672
HIA 0.004
CACO-2 -5.15
Distribution
MDCK 0.0000126
BBB 0.203
PPB 0.806403
VDSS 1.56
Metabolism
FU 0.0746687
CYP1A2-inh 0.019
CYP1A2-sub 0.945
CYP2c19-inh 0.044
CYP2c19-sub 0.962
CYP2c9-inh 0.003
CYP2c9-sub 0.308
CYP2d6-inh 0.35
CYP2d6-sub 0.953
CYP3a4-inh 0.149
CYP3a4-sub 0.937
Excretion
CL 6.562
T12 0.405
Toxicity
hERG 0.944
Ames 0.054
ROA 0.31
SkinSen 0.137
Carcinogencity 0.016
EI 0.006
Respiratory 0.763
NR-Aromatase 0.328
Antiviral Prediction
Antiviral Yes
Prediction 0.899667
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