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

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Chemoinformaics analysis of avenalumin i


Physiochemical Properties
Molecular Weight 279.295 nRot 3
Heavy Atom Molecular Weight 266.191 nRig 19
Exact Molecular Weight 279.09 nRing 3
Solubility: LogS -5.085 nHRing 1
Solubility: LogP 3.134 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 3 No. of Arom Bond 17
nHA 4 APOL 40.5643
nHD 0 BPOL 18.5217
Medicinal Chemistry Properties
QED 0.737
Synth 2.105
Natural Product Likeliness -0.377
NR-PPAR-gamma 0.457
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.977
Pgp-sub 0.005
HIA 0.008
CACO-2 -4.818
Distribution
MDCK 0.0000126
BBB 0.384
PPB 0.98067
VDSS 0.395
Metabolism
FU 0.0135882
CYP1A2-inh 0.981
CYP1A2-sub 0.839
CYP2c19-inh 0.88
CYP2c19-sub 0.061
CYP2c9-inh 0.428
CYP2c9-sub 0.829
CYP2d6-inh 0.66
CYP2d6-sub 0.855
CYP3a4-inh 0.737
CYP3a4-sub 0.193
Excretion
CL 2.611
T12 0.188
Toxicity
hERG 0.157
Ames 0.025
ROA 0.029
SkinSen 0.829
Carcinogencity 0.877
EI 0.596
Respiratory 0.165
NR-Aromatase 0.599
Antiviral Prediction
Antiviral Yes
Prediction 0.786906
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