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Chemoinformaics analysis of Halleridone


Physiochemical Properties
Molecular Weight 154.165 nRot 0
Heavy Atom Molecular Weight 144.085 nRig 11
Exact Molecular Weight 154.063 nRing 2
Solubility: LogS -0.464 nHRing 1
Solubility: LogP -0.34 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 21 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 1
No. of Carbon atom 8 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 22.4339
nHD 1 BPOL 12.6361
Medicinal Chemistry Properties
QED 0.535
Synth 4.372
Natural Product Likeliness 3.462
NR-PPAR-gamma 0.033
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.017
Pgp-sub 0.001
HIA 0.011
CACO-2 -4.482
Distribution
MDCK 0.000029
BBB 0.995
PPB 0.23756
VDSS 0.732
Metabolism
FU 0.712942
CYP1A2-inh 0.009
CYP1A2-sub 0.768
CYP2c19-inh 0.022
CYP2c19-sub 0.504
CYP2c9-inh 0.006
CYP2c9-sub 0.091
CYP2d6-inh 0.002
CYP2d6-sub 0.104
CYP3a4-inh 0.011
CYP3a4-sub 0.232
Excretion
CL 7.241
T12 0.723
Toxicity
hERG 0.022
Ames 0.143
ROA 0.594
SkinSen 0.898
Carcinogencity 0.868
EI 0.706
Respiratory 0.834
NR-Aromatase 0.38
Antiviral Prediction
Antiviral No
Prediction 0.909076
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