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

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Chemoinformaics analysis of TRILAURIN


Physiochemical Properties
Molecular Weight 639.015 nRot 35
Heavy Atom Molecular Weight 564.423 nRig 3
Exact Molecular Weight 638.549 nRing 0
Solubility: LogS -6.795 nHRing 0
Solubility: LogP 12.643 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 119 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 45 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 74 No. of Saturated Hetero Cycles 0
No. of Carbon atom 39 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 119.285
nHD 0 BPOL 82.0493
Medicinal Chemistry Properties
QED 0.039
Synth 2.338
Natural Product Likeliness 0.294
NR-PPAR-gamma 0.1
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.017
HIA 0.002
CACO-2 -4.979
Distribution
MDCK 0.00000329
BBB 0.003
PPB 0.976825
VDSS 1.986
Metabolism
FU 0.00870236
CYP1A2-inh 0.026
CYP1A2-sub 0.123
CYP2c19-inh 0.119
CYP2c19-sub 0.036
CYP2c9-inh 0.027
CYP2c9-sub 0.935
CYP2d6-inh 0.241
CYP2d6-sub 0.002
CYP3a4-inh 0.209
CYP3a4-sub 0.028
Excretion
CL 4.876
T12 0.109
Toxicity
hERG 0.32
Ames 0.007
ROA 0.007
SkinSen 0.984
Carcinogencity 0.06
EI 0.878
Respiratory 0.329
NR-Aromatase 0.097
Antiviral Prediction
Antiviral No
Prediction 0.604549
OSADHI

A database of all the medicinal plants having PAN India presence.
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