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

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Chemoinformaics analysis of isodelectine


Physiochemical Properties
Molecular Weight 572.699 nRot 7
Heavy Atom Molecular Weight 528.347 nRig 31
Exact Molecular Weight 572.31 nRing 7
Solubility: LogS -4.099 nHRing 1
Solubility: LogP 1.964 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 85 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 41 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 1
No. of Carbon atom 31 No. of Saturated Rings 6
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 8 No. of Arom Bond 6
nHA 10 APOL 89.7249
nHD 4 BPOL 53.0931
Medicinal Chemistry Properties
QED 0.277
Synth 7.022
Natural Product Likeliness 2.934
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.569
Pgp-sub 0.919
HIA 0.609
CACO-2 -5.27
Distribution
MDCK 0.000069
BBB 0.326
PPB 0.215947
VDSS 2.021
Metabolism
FU 0.577622
CYP1A2-inh 0.003
CYP1A2-sub 0.096
CYP2c19-inh 0.004
CYP2c19-sub 0.679
CYP2c9-inh 0.003
CYP2c9-sub 0.023
CYP2d6-inh 0.025
CYP2d6-sub 0.327
CYP3a4-inh 0.127
CYP3a4-sub 0.41
Excretion
CL 6.071
T12 0.006
Toxicity
hERG 0.191
Ames 0.156
ROA 0.345
SkinSen 0.022
Carcinogencity 0.013
EI 0.004
Respiratory 0.959
NR-Aromatase 0.728
Antiviral Prediction
Antiviral Yes
Prediction 0.83853
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A database of all the medicinal plants having PAN India presence.
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