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Chemoinformaics analysis of 15-Nonacosanol


Physiochemical Properties
Molecular Weight 424.798 nRot 26
Heavy Atom Molecular Weight 364.318 nRig 0
Exact Molecular Weight 424.464 nRing 0
Solubility: LogS -7.38 nHRing 0
Solubility: LogP 11.809 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 90 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 60 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 1 No. of Arom Bond 0
nHA 1 APOL 89.2396
nHD 1 BPOL 60.1924
Medicinal Chemistry Properties
QED 0.137
Synth 1.723
Natural Product Likeliness 0.424
NR-PPAR-gamma 0.181
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.71
HIA 0.004
CACO-2 -5.184
Distribution
MDCK 0.00000539
BBB 0.004
PPB 0.993461
VDSS 3.463
Metabolism
FU 0.0091961
CYP1A2-inh 0.041
CYP1A2-sub 0.139
CYP2c19-inh 0.112
CYP2c19-sub 0.049
CYP2c9-inh 0.023
CYP2c9-sub 0.978
CYP2d6-inh 0.071
CYP2d6-sub 0.016
CYP3a4-inh 0.146
CYP3a4-sub 0.013
Excretion
CL 5.035
T12 0.014
Toxicity
hERG 0.643
Ames 0.004
ROA 0.007
SkinSen 0.972
Carcinogencity 0.015
EI 0.922
Respiratory 0.263
NR-Aromatase 0.093
Antiviral Prediction
Antiviral No
Prediction 0.755264
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