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Chemoinformaics analysis of Nonacosene


Physiochemical Properties
Molecular Weight 406.783 nRot 26
Heavy Atom Molecular Weight 348.319 nRig 1
Exact Molecular Weight 406.454 nRing 0
Solubility: LogS -7.931 nHRing 0
Solubility: LogP 13.202 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 87 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 58 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 87.104
nHD 0 BPOL 58.186
Medicinal Chemistry Properties
QED 0.099
Synth 1.715
Natural Product Likeliness 0.35
NR-PPAR-gamma 0.073
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.004
CACO-2 -5.27
Distribution
MDCK 0.00000351
BBB 0.005
PPB 1.0165
VDSS 5.106
Metabolism
FU 0.00551972
CYP1A2-inh 0.038
CYP1A2-sub 0.128
CYP2c19-inh 0.114
CYP2c19-sub 0.05
CYP2c9-inh 0.019
CYP2c9-sub 0.975
CYP2d6-inh 0.062
CYP2d6-sub 0.05
CYP3a4-inh 0.187
CYP3a4-sub 0.015
Excretion
CL 4.191
T12 0.007
Toxicity
hERG 0.346
Ames 0.014
ROA 0.012
SkinSen 0.985
Carcinogencity 0.021
EI 0.932
Respiratory 0.133
NR-Aromatase 0.037
Antiviral Prediction
Antiviral No
Prediction 0.7612
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