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

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Chemoinformaics analysis of Sesamol


Physiochemical Properties
Molecular Weight 138.122 nRot 0
Heavy Atom Molecular Weight 132.074 nRig 10
Exact Molecular Weight 138.032 nRing 2
Solubility: LogS -1.251 nHRing 1
Solubility: LogP 1.214 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 18.0968
nHD 1 BPOL 9.49124
Medicinal Chemistry Properties
QED 0.583
Synth 1.839
Natural Product Likeliness 0.879
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.492
Distribution
MDCK 0.0000258
BBB 0.137
PPB 0.792018
VDSS 2.054
Metabolism
FU 0.136168
CYP1A2-inh 0.993
CYP1A2-sub 0.358
CYP2c19-inh 0.757
CYP2c19-sub 0.367
CYP2c9-inh 0.13
CYP2c9-sub 0.923
CYP2d6-inh 0.957
CYP2d6-sub 0.909
CYP3a4-inh 0.699
CYP3a4-sub 0.198
Excretion
CL 16.789
T12 0.849
Toxicity
hERG 0.028
Ames 0.125
ROA 0.415
SkinSen 0.871
Carcinogencity 0.937
EI 0.984
Respiratory 0.559
NR-Aromatase 0.01
Antiviral Prediction
Antiviral No
Prediction 0.859735
OSADHI

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