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

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Chemoinformaics analysis of Obtusin


Physiochemical Properties
Molecular Weight 344.319 nRot 3
Heavy Atom Molecular Weight 328.191 nRig 18
Exact Molecular Weight 344.09 nRing 3
Solubility: LogS -4.269 nHRing 0
Solubility: LogP 3.211 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 46.3427
nHD 2 BPOL 22.9953
Medicinal Chemistry Properties
QED 0.751
Synth 2.57
Natural Product Likeliness 1.389
NR-PPAR-gamma 0.63
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.925
Pgp-sub 0.002
HIA 0.064
CACO-2 -5.086
Distribution
MDCK 0.0000145
BBB 0.013
PPB 0.940119
VDSS 0.435
Metabolism
FU 0.0714925
CYP1A2-inh 0.41
CYP1A2-sub 0.972
CYP2c19-inh 0.047
CYP2c19-sub 0.38
CYP2c9-inh 0.503
CYP2c9-sub 0.403
CYP2d6-inh 0.008
CYP2d6-sub 0.209
CYP3a4-inh 0.363
CYP3a4-sub 0.437
Excretion
CL 8.465
T12 0.36
Toxicity
hERG 0.066
Ames 0.602
ROA 0.335
SkinSen 0.217
Carcinogencity 0.114
EI 0.783
Respiratory 0.241
NR-Aromatase 0.72
Antiviral Prediction
Antiviral Yes
Prediction 0.828473
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A database of all the medicinal plants having PAN India presence.
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