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

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Chemoinformaics analysis of Nishindaside


Physiochemical Properties
Molecular Weight 498.481 nRot 7
Heavy Atom Molecular Weight 468.241 nRig 23
Exact Molecular Weight 498.174 nRing 4
Solubility: LogS -2.387 nHRing 2
Solubility: LogP 0.397 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 65 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 35 No. of Aromatic Carbocycles 1
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 23 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 12 No. of Arom Bond 6
nHA 12 APOL 68.0378
nHD 6 BPOL 39.6442
Medicinal Chemistry Properties
QED 0.191
Synth 4.77
Natural Product Likeliness 2.175
NR-PPAR-gamma 0.017
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.053
Pgp-sub 0.97
HIA 0.913
CACO-2 -6.287
Distribution
MDCK 0.0000584
BBB 0.234
PPB 0.317801
VDSS 0.45
Metabolism
FU 0.461066
CYP1A2-inh 0.011
CYP1A2-sub 0.061
CYP2c19-inh 0.013
CYP2c19-sub 0.125
CYP2c9-inh 0.006
CYP2c9-sub 0.091
CYP2d6-inh 0.005
CYP2d6-sub 0.101
CYP3a4-inh 0.014
CYP3a4-sub 0.074
Excretion
CL 1.531
T12 0.887
Toxicity
hERG 0.025
Ames 0.519
ROA 0.164
SkinSen 0.084
Carcinogencity 0.756
EI 0.042
Respiratory 0.106
NR-Aromatase 0.057
Antiviral Prediction
Antiviral Yes
Prediction 0.823702
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