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

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Chemoinformaics analysis of Niazirinin


Physiochemical Properties
Molecular Weight 321.329 nRot 4
Heavy Atom Molecular Weight 302.177 nRig 14
Exact Molecular Weight 321.121 nRing 2
Solubility: LogS -2.816 nHRing 1
Solubility: LogP 0.961 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 7 APOL 45.3011
nHD 2 BPOL 25.7069
Medicinal Chemistry Properties
QED 0.778
Synth 3.606
Natural Product Likeliness 1.544
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.02
Pgp-sub 0.022
HIA 0.879
CACO-2 -5.117
Distribution
MDCK 0.0000611
BBB 0.104
PPB 0.459392
VDSS 1.007
Metabolism
FU 0.52398
CYP1A2-inh 0.249
CYP1A2-sub 0.088
CYP2c19-inh 0.024
CYP2c19-sub 0.071
CYP2c9-inh 0.019
CYP2c9-sub 0.358
CYP2d6-inh 0.268
CYP2d6-sub 0.113
CYP3a4-inh 0.034
CYP3a4-sub 0.215
Excretion
CL 2.031
T12 0.826
Toxicity
hERG 0.03
Ames 0.299
ROA 0.162
SkinSen 0.216
Carcinogencity 0.783
EI 0.094
Respiratory 0.68
NR-Aromatase 0.009
Antiviral Prediction
Antiviral Yes
Prediction 0.804895
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