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

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Chemoinformaics analysis of SESAMOLIN


Physiochemical Properties
Molecular Weight 370.357 nRot 3
Heavy Atom Molecular Weight 352.213 nRig 29
Exact Molecular Weight 370.105 nRing 6
Solubility: LogS -5.075 nHRing 4
Solubility: LogP 2.799 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 51.0163
nHD 0 BPOL 30.2097
Medicinal Chemistry Properties
QED 0.823
Synth 3.842
Natural Product Likeliness 1.164
NR-PPAR-gamma 0
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.891
Pgp-sub 0.001
HIA 0.001
CACO-2 -5.081
Distribution
MDCK 0.0000694
BBB 0.134
PPB 0.984302
VDSS 0.847
Metabolism
FU 0.0245876
CYP1A2-inh 0.648
CYP1A2-sub 0.24
CYP2c19-inh 0.958
CYP2c19-sub 0.447
CYP2c9-inh 0.5
CYP2c9-sub 0.875
CYP2d6-inh 0.982
CYP2d6-sub 0.926
CYP3a4-inh 0.97
CYP3a4-sub 0.344
Excretion
CL 16.639
T12 0.084
Toxicity
hERG 0.165
Ames 0.885
ROA 0.049
SkinSen 0.375
Carcinogencity 0.934
EI 0.252
Respiratory 0.284
NR-Aromatase 0.279
Antiviral Prediction
Antiviral Yes
Prediction 0.728107
OSADHI

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