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

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Chemoinformaics analysis of Nootkatin


Physiochemical Properties
Molecular Weight 232.323 nRot 3
Heavy Atom Molecular Weight 212.163 nRig 9
Exact Molecular Weight 232.146 nRing 1
Solubility: LogS -3.128 nHRing 0
Solubility: LogP 3.703 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 7
No. of Oxygen atom 2 No. of Arom Bond 7
nHA 2 APOL 39.9899
nHD 1 BPOL 20.9321
Medicinal Chemistry Properties
QED 0.811
Synth 2.618
Natural Product Likeliness 1.69
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.385
Pgp-sub 0.005
HIA 0.006
CACO-2 -4.607
Distribution
MDCK 0.0000242
BBB 0.232
PPB 0.980244
VDSS 3.455
Metabolism
FU 0.0407596
CYP1A2-inh 0.954
CYP1A2-sub 0.774
CYP2c19-inh 0.858
CYP2c19-sub 0.494
CYP2c9-inh 0.671
CYP2c9-sub 0.895
CYP2d6-inh 0.816
CYP2d6-sub 0.743
CYP3a4-inh 0.322
CYP3a4-sub 0.338
Excretion
CL 6.525
T12 0.435
Toxicity
hERG 0.018
Ames 0.067
ROA 0.06
SkinSen 0.397
Carcinogencity 0.224
EI 0.952
Respiratory 0.461
NR-Aromatase 0.513
Antiviral Prediction
Antiviral Yes
Prediction 0.74645
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A database of all the medicinal plants having PAN India presence.
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