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

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Chemoinformaics analysis of TASHIRONIN


Physiochemical Properties
Molecular Weight 386.444 nRot 2
Heavy Atom Molecular Weight 360.236 nRig 24
Exact Molecular Weight 386.173 nRing 6
Solubility: LogS -4.102 nHRing 1
Solubility: LogP 2.391 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 54 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 4
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 6 APOL 58.8886
nHD 2 BPOL 31.2914
Medicinal Chemistry Properties
QED 0.756
Synth 6.226
Natural Product Likeliness 2.482
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.204
Pgp-sub 0.021
HIA 0.027
CACO-2 -5.272
Distribution
MDCK 0.0000272
BBB 0.99
PPB 0.671915
VDSS 0.912
Metabolism
FU 0.237211
CYP1A2-inh 0.047
CYP1A2-sub 0.929
CYP2c19-inh 0.095
CYP2c19-sub 0.816
CYP2c9-inh 0.138
CYP2c9-sub 0.058
CYP2d6-inh 0.015
CYP2d6-sub 0.132
CYP3a4-inh 0.316
CYP3a4-sub 0.43
Excretion
CL 6.921
T12 0.118
Toxicity
hERG 0.035
Ames 0.28
ROA 0.919
SkinSen 0.059
Carcinogencity 0.474
EI 0.012
Respiratory 0.91
NR-Aromatase 0.923
Antiviral Prediction
Antiviral Yes
Prediction 0.551447
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A database of all the medicinal plants having PAN India presence.
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