OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of n-hexadecanyl oleate


Physiochemical Properties
Molecular Weight 506.9 nRot 30
Heavy Atom Molecular Weight 440.372 nRig 2
Exact Molecular Weight 506.506 nRing 0
Solubility: LogS -5.661 nHRing 0
Solubility: LogP 12.553 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 102 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 66 No. of Saturated Hetero Cycles 0
No. of Carbon atom 34 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 102.392
nHD 0 BPOL 68.8157
Medicinal Chemistry Properties
QED 0.055
Synth 2.242
Natural Product Likeliness 0.399
NR-PPAR-gamma 0.031
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.013
CACO-2 -5.215
Distribution
MDCK 0.0000056
BBB 0.002
PPB 1.02326
VDSS 4.804
Metabolism
FU 0.00517807
CYP1A2-inh 0.033
CYP1A2-sub 0.126
CYP2c19-inh 0.106
CYP2c19-sub 0.044
CYP2c9-inh 0.025
CYP2c9-sub 0.972
CYP2d6-inh 0.086
CYP2d6-sub 0.035
CYP3a4-inh 0.196
CYP3a4-sub 0.018
Excretion
CL 4.159
T12 0.098
Toxicity
hERG 0.837
Ames 0.009
ROA 0.015
SkinSen 0.985
Carcinogencity 0.026
EI 0.933
Respiratory 0.624
NR-Aromatase 0.093
Antiviral Prediction
Antiviral No
Prediction 0.513854
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