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Chemoinformaics analysis of octadecamethyl


Physiochemical Properties
Molecular Weight 2566.46 nRot 0
Heavy Atom Molecular Weight 2245.92 nRig 14
Exact Molecular Weight 2564.56 nRing 19
Solubility: LogS -5.042 nHRing 19
Solubility: LogP 6.153 No. of Aliphatic Rings 19
Acid Count 0 No. of Aromatic Rings 0
Base Count 24 No. of Aliphatic Carbocycles Rings 0
Atoms Count 501 No. of Aliphatic Hetero Cycles 19
No. of Heavy Atom 183 No. of Aromatic Carbocycles 0
nHetero 24 No. of Aromatic Hetero Cycles 0
nBridge Head 12 No. Saturated Carbocycles 0
No. of Hydrogen atom 318 No. of Saturated Hetero Cycles 19
No. of Carbon atom 159 No. of Saturated Rings 19
No. of Nitrogen atom 24 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 24 APOL 503.97
nHD 0 BPOL 360.06
Medicinal Chemistry Properties
QED 0.485
Synth 5.306
Natural Product Likeliness 0.173
NR-PPAR-gamma 0.019
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.71
Pgp-sub 0.174
HIA 1
CACO-2 -6.038
Distribution
MDCK 0.00000787
BBB 0.044
PPB 0.422663
VDSS 1.79
Metabolism
FU 0.471489
CYP1A2-inh 0
CYP1A2-sub 0.043
CYP2c19-inh 0.019
CYP2c19-sub 0.999
CYP2c9-inh 0
CYP2c9-sub 0.215
CYP2d6-inh 0.158
CYP2d6-sub 0.842
CYP3a4-inh 0.001
CYP3a4-sub 0.977
Excretion
CL 5.728
T12 0.821
Toxicity
hERG 0
Ames 0.141
ROA 0.11
SkinSen 0.975
Carcinogencity 0.929
EI 0.946
Respiratory 0.95
NR-Aromatase 0.028
Antiviral Prediction
Antiviral Yes
Prediction 0.672102
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