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

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Chemoinformaics analysis of Vitamine E


Physiochemical Properties
Molecular Weight 402.663 nRot 12
Heavy Atom Molecular Weight 356.295 nRig 11
Exact Molecular Weight 402.35 nRing 2
Solubility: LogS -6.986 nHRing 1
Solubility: LogP 9.272 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 75 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 29 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 77.3665
nHD 1 BPOL 47.8835
Medicinal Chemistry Properties
QED 0.381
Synth 3.74
Natural Product Likeliness 1.643
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.024
Pgp-sub 0
HIA 0.002
CACO-2 -5.042
Distribution
MDCK 0.0000106
BBB 0.882
PPB 1.00274
VDSS 3.61
Metabolism
FU 0.0208622
CYP1A2-inh 0.133
CYP1A2-sub 0.205
CYP2c19-inh 0.553
CYP2c19-sub 0.513
CYP2c9-inh 0.168
CYP2c9-sub 0.937
CYP2d6-inh 0.539
CYP2d6-sub 0.366
CYP3a4-inh 0.521
CYP3a4-sub 0.116
Excretion
CL 6.691
T12 0.079
Toxicity
hERG 0.061
Ames 0.018
ROA 0.039
SkinSen 0.956
Carcinogencity 0.032
EI 0.517
Respiratory 0.23
NR-Aromatase 0.174
Antiviral Prediction
Antiviral No
Prediction 0.674058
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