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Chemoinformaics analysis of 1-Methoxyhexane


Physiochemical Properties
Molecular Weight 116.204 nRot 5
Heavy Atom Molecular Weight 100.076 nRig 6
Exact Molecular Weight 116.12 nRing 0
Solubility: LogS -4.822 nHRing 0
Solubility: LogP 4.73 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 23.1607
nHD 0 BPOL 17.7873
Medicinal Chemistry Properties
QED 0.532
Synth 1.656
Natural Product Likeliness 0.192
NR-PPAR-gamma 0.018
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.364
Distribution
MDCK 0.0000162
BBB 0.894
PPB 0.959912
VDSS 2.586
Metabolism
FU 0.0266449
CYP1A2-inh 0.906
CYP1A2-sub 0.581
CYP2c19-inh 0.573
CYP2c19-sub 0.437
CYP2c9-inh 0.437
CYP2c9-sub 0.898
CYP2d6-inh 0.235
CYP2d6-sub 0.229
CYP3a4-inh 0.198
CYP3a4-sub 0.133
Excretion
CL 6.83
T12 0.2
Toxicity
hERG 0.067
Ames 0.008
ROA 0.038
SkinSen 0.835
Carcinogencity 0.078
EI 0.989
Respiratory 0.378
NR-Aromatase 0.012
Antiviral Prediction
Antiviral No
Prediction 0.956664
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