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

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Chemoinformaics analysis of n-hexadecanyl linoleate


Physiochemical Properties
Molecular Weight 504.884 nRot 29
Heavy Atom Molecular Weight 440.372 nRig 3
Exact Molecular Weight 504.491 nRing 0
Solubility: LogS -2.896 nHRing 0
Solubility: LogP 11.251 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 100 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 64 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 101.059
nHD 0 BPOL 66.8092
Medicinal Chemistry Properties
QED 0.057
Synth 2.453
Natural Product Likeliness 0.575
NR-PPAR-gamma 0.061
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.161
CACO-2 -5.137
Distribution
MDCK 0.0000124
BBB 0.004
PPB 1.02474
VDSS 5.004
Metabolism
FU 0.00452757
CYP1A2-inh 0.04
CYP1A2-sub 0.14
CYP2c19-inh 0.119
CYP2c19-sub 0.044
CYP2c9-inh 0.039
CYP2c9-sub 0.976
CYP2d6-inh 0.241
CYP2d6-sub 0.211
CYP3a4-inh 0.261
CYP3a4-sub 0.03
Excretion
CL 3.837
T12 0.32
Toxicity
hERG 0.819
Ames 0.083
ROA 0.038
SkinSen 0.985
Carcinogencity 0.046
EI 0.901
Respiratory 0.92
NR-Aromatase 0.143
Antiviral Prediction
Antiviral Yes
Prediction 0.506611
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