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

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Chemoinformaics analysis of Taspine


Physiochemical Properties
Molecular Weight 369.373 nRot 5
Heavy Atom Molecular Weight 350.221 nRig 21
Exact Molecular Weight 369.121 nRing 4
Solubility: LogS -5.066 nHRing 2
Solubility: LogP 2.079 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 19
nHA 7 APOL 51.9811
nHD 0 BPOL 29.4509
Medicinal Chemistry Properties
QED 0.395
Synth 2.79
Natural Product Likeliness 0.68
NR-PPAR-gamma 0.085
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.071
Pgp-sub 0.013
HIA 0.046
CACO-2 -4.962
Distribution
MDCK 0.0000374
BBB 0.177
PPB 0.745654
VDSS 1.942
Metabolism
FU 0.273553
CYP1A2-inh 0.851
CYP1A2-sub 0.984
CYP2c19-inh 0.02
CYP2c19-sub 0.911
CYP2c9-inh 0.072
CYP2c9-sub 0.863
CYP2d6-inh 0.032
CYP2d6-sub 0.911
CYP3a4-inh 0.152
CYP3a4-sub 0.491
Excretion
CL 5.412
T12 0.261
Toxicity
hERG 0.374
Ames 0.37
ROA 0.931
SkinSen 0.901
Carcinogencity 0.85
EI 0.012
Respiratory 0.884
NR-Aromatase 0.77
Antiviral Prediction
Antiviral Yes
Prediction 0.694009
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A database of all the medicinal plants having PAN India presence.
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