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Chemoinformaics analysis of Cyclobalanone


Physiochemical Properties
Molecular Weight 452.767 nRot 5
Heavy Atom Molecular Weight 400.351 nRig 24
Exact Molecular Weight 452.402 nRing 5
Solubility: LogS -7.039 nHRing 0
Solubility: LogP 8.331 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 85 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 88.9152
nHD 0 BPOL 53.0348
Medicinal Chemistry Properties
QED 0.38
Synth 5.582
Natural Product Likeliness 2.963
NR-PPAR-gamma 0.229
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.047
Pgp-sub 0
HIA 0.027
CACO-2 -5.222
Distribution
MDCK 0.0000091
BBB 0.101
PPB 0.95751
VDSS 1.302
Metabolism
FU 0.0173243
CYP1A2-inh 0.038
CYP1A2-sub 0.657
CYP2c19-inh 0.1
CYP2c19-sub 0.973
CYP2c9-inh 0.154
CYP2c9-sub 0.841
CYP2d6-inh 0.115
CYP2d6-sub 0.815
CYP3a4-inh 0.846
CYP3a4-sub 0.721
Excretion
CL 6.579
T12 0.081
Toxicity
hERG 0.216
Ames 0.004
ROA 0.127
SkinSen 0.823
Carcinogencity 0.167
EI 0.781
Respiratory 0.939
NR-Aromatase 0.586
Antiviral Prediction
Antiviral No
Prediction 0.609669
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