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

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Chemoinformaics analysis of Triptolide


Physiochemical Properties
Molecular Weight 360.406 nRot 1
Heavy Atom Molecular Weight 336.214 nRig 22
Exact Molecular Weight 360.157 nRing 7
Solubility: LogS -4.001 nHRing 4
Solubility: LogP 4.143 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 50 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 3
No. of Carbon atom 20 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 54.215
nHD 1 BPOL 31.889
Medicinal Chemistry Properties
QED 0.358
Synth 5.108
Natural Product Likeliness 2.817
NR-PPAR-gamma 0.266
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.025
Pgp-sub 0.004
HIA 0.024
CACO-2 -5.205
Distribution
MDCK 0.0000187
BBB 0.656
PPB 0.960545
VDSS 0.875
Metabolism
FU 0.0169603
CYP1A2-inh 0.006
CYP1A2-sub 0.39
CYP2c19-inh 0.007
CYP2c19-sub 0.915
CYP2c9-inh 0.125
CYP2c9-sub 0.918
CYP2d6-inh 0
CYP2d6-sub 0.596
CYP3a4-inh 0.019
CYP3a4-sub 0.183
Excretion
CL 4.911
T12 0.046
Toxicity
hERG 0.008
Ames 0.016
ROA 0.038
SkinSen 0.033
Carcinogencity 0.041
EI 0.008
Respiratory 0.245
NR-Aromatase 0.056
Antiviral Prediction
Antiviral Yes
Prediction 0.596291
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A database of all the medicinal plants having PAN India presence.
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