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Chemoinformaics analysis of Cyclooctanol


Physiochemical Properties
Molecular Weight 128.215 nRot 0
Heavy Atom Molecular Weight 112.087 nRig 27
Exact Molecular Weight 128.12 nRing 1
Solubility: LogS -5.675 nHRing 0
Solubility: LogP 5.148 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 24.8307
nHD 1 BPOL 16.0513
Medicinal Chemistry Properties
QED 0.47
Synth 4.582
Natural Product Likeliness 2.865
NR-PPAR-gamma 0.811
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.857
Pgp-sub 0
HIA 0.01
CACO-2 -4.993
Distribution
MDCK 0.0000147
BBB 0.43
PPB 0.961229
VDSS 1.168
Metabolism
FU 0.0319691
CYP1A2-inh 0.033
CYP1A2-sub 0.574
CYP2c19-inh 0.076
CYP2c19-sub 0.963
CYP2c9-inh 0.151
CYP2c9-sub 0.572
CYP2d6-inh 0.032
CYP2d6-sub 0.86
CYP3a4-inh 0.257
CYP3a4-sub 0.628
Excretion
CL 19.751
T12 0.164
Toxicity
hERG 0.021
Ames 0.021
ROA 0.084
SkinSen 0.053
Carcinogencity 0.06
EI 0.022
Respiratory 0.946
NR-Aromatase 0.466
Antiviral Prediction
Antiviral No
Prediction 0.951497
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