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

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Chemoinformaics analysis of DELTA-TOCOTRIENOL


Physiochemical Properties
Molecular Weight 396.615 nRot 9
Heavy Atom Molecular Weight 356.295 nRig 14
Exact Molecular Weight 396.303 nRing 2
Solubility: LogS -5.24 nHRing 1
Solubility: LogP 9.108 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 69 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 40 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 73.3657
nHD 1 BPOL 41.8643
Medicinal Chemistry Properties
QED 0.429
Synth 3.579
Natural Product Likeliness 2.222
NR-PPAR-gamma 0.027
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.172
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.78
Distribution
MDCK 0.0000153
BBB 0.19
PPB 0.95609
VDSS 9.81
Metabolism
FU 0.052399
CYP1A2-inh 0.549
CYP1A2-sub 0.172
CYP2c19-inh 0.54
CYP2c19-sub 0.69
CYP2c9-inh 0.458
CYP2c9-sub 0.943
CYP2d6-inh 0.847
CYP2d6-sub 0.364
CYP3a4-inh 0.786
CYP3a4-sub 0.157
Excretion
CL 14.253
T12 0.045
Toxicity
hERG 0.325
Ames 0.003
ROA 0.006
SkinSen 0.934
Carcinogencity 0.232
EI 0.035
Respiratory 0.014
NR-Aromatase 0.526
Antiviral Prediction
Antiviral No
Prediction 0.611418
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A database of all the medicinal plants having PAN India presence.
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