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

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Chemoinformaics analysis of tin


Physiochemical Properties
Molecular Weight 194.23 nRot 4
Heavy Atom Molecular Weight 180.118 nRig 7
Exact Molecular Weight 194.094 nRing 1
Solubility: LogS -2.585 nHRing 0
Solubility: LogP 2.139 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 30.1111
nHD 1 BPOL 17.5169
Medicinal Chemistry Properties
QED 0.746
Synth 2.083
Natural Product Likeliness 0.956
NR-PPAR-gamma 0.695
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.016
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.432
Distribution
MDCK 0.0000214
BBB 0.144
PPB 0.925045
VDSS 0.842
Metabolism
FU 0.0468439
CYP1A2-inh 0.871
CYP1A2-sub 0.944
CYP2c19-inh 0.422
CYP2c19-sub 0.849
CYP2c9-inh 0.184
CYP2c9-sub 0.799
CYP2d6-inh 0.412
CYP2d6-sub 0.915
CYP3a4-inh 0.25
CYP3a4-sub 0.477
Excretion
CL 13.112
T12 0.903
Toxicity
hERG 0.017
Ames 0.013
ROA 0.078
SkinSen 0.916
Carcinogencity 0.578
EI 0.947
Respiratory 0.381
NR-Aromatase 0.256
Antiviral Prediction
Antiviral No
Prediction 0.706635
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A database of all the medicinal plants having PAN India presence.
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