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

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Chemoinformaics analysis of Tanghinin


Physiochemical Properties
Molecular Weight 590.71 nRot 5
Heavy Atom Molecular Weight 544.342 nRig 34
Exact Molecular Weight 590.309 nRing 7
Solubility: LogS -4.328 nHRing 3
Solubility: LogP 2.765 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 88 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 42 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 2
No. of Carbon atom 32 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 92.1325
nHD 2 BPOL 58.2995
Medicinal Chemistry Properties
QED 0.264
Synth 6.035
Natural Product Likeliness 2.971
NR-PPAR-gamma 0.691
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.596
Pgp-sub 0.154
HIA 0.824
CACO-2 -5.235
Distribution
MDCK 0.0000545
BBB 0.616
PPB 0.930223
VDSS 1.335
Metabolism
FU 0.0706636
CYP1A2-inh 0.002
CYP1A2-sub 0.783
CYP2c19-inh 0.006
CYP2c19-sub 0.5
CYP2c9-inh 0.044
CYP2c9-sub 0.043
CYP2d6-inh 0.021
CYP2d6-sub 0.21
CYP3a4-inh 0.131
CYP3a4-sub 0.484
Excretion
CL 10.297
T12 0.031
Toxicity
hERG 0.771
Ames 0.022
ROA 0.985
SkinSen 0.049
Carcinogencity 0.248
EI 0.004
Respiratory 0.972
NR-Aromatase 0.915
Antiviral Prediction
Antiviral Yes
Prediction 0.832785
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A database of all the medicinal plants having PAN India presence.
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