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

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Chemoinformaics analysis of Nudaurine


Physiochemical Properties
Molecular Weight 327.38 nRot 1
Heavy Atom Molecular Weight 306.212 nRig 24
Exact Molecular Weight 327.147 nRing 5
Solubility: LogS -1.807 nHRing 2
Solubility: LogP 1.222 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 45 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 50.0407
nHD 1 BPOL 27.9853
Medicinal Chemistry Properties
QED 0.797
Synth 5.01
Natural Product Likeliness 2.388
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.016
Pgp-sub 0.827
HIA 0.003
CACO-2 -4.743
Distribution
MDCK 0.0000188
BBB 0.991
PPB 0.557924
VDSS 2.56
Metabolism
FU 0.546481
CYP1A2-inh 0.784
CYP1A2-sub 0.764
CYP2c19-inh 0.243
CYP2c19-sub 0.915
CYP2c9-inh 0.102
CYP2c9-sub 0.467
CYP2d6-inh 0.929
CYP2d6-sub 0.809
CYP3a4-inh 0.853
CYP3a4-sub 0.913
Excretion
CL 12.758
T12 0.332
Toxicity
hERG 0.052
Ames 0.053
ROA 0.909
SkinSen 0.428
Carcinogencity 0.706
EI 0.011
Respiratory 0.981
NR-Aromatase 0.521
Antiviral Prediction
Antiviral Yes
Prediction 0.698808
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