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Chemoinformaics analysis of Methyl nigakinone


Physiochemical Properties
Molecular Weight 280.283 nRot 2
Heavy Atom Molecular Weight 268.187 nRig 20
Exact Molecular Weight 280.085 nRing 4
Solubility: LogS -3.232 nHRing 3
Solubility: LogP 2.295 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 3
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 16
No. of Oxygen atom 3 No. of Arom Bond 19
nHA 5 APOL 39.3275
nHD 0 BPOL 19.2285
Medicinal Chemistry Properties
QED 0.566
Synth 2.424
Natural Product Likeliness 0.12
NR-PPAR-gamma 0.692
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0
HIA 0.01
CACO-2 -4.777
Distribution
MDCK 0.0000225
BBB 0.874
PPB 0.940747
VDSS 0.483
Metabolism
FU 0.0398089
CYP1A2-inh 0.973
CYP1A2-sub 0.96
CYP2c19-inh 0.831
CYP2c19-sub 0.873
CYP2c9-inh 0.699
CYP2c9-sub 0.877
CYP2d6-inh 0.048
CYP2d6-sub 0.839
CYP3a4-inh 0.522
CYP3a4-sub 0.624
Excretion
CL 5.177
T12 0.556
Toxicity
hERG 0.115
Ames 0.958
ROA 0.148
SkinSen 0.06
Carcinogencity 0.963
EI 0.336
Respiratory 0.833
NR-Aromatase 0.652
Antiviral Prediction
Antiviral Yes
Prediction 0.661284
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