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

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Chemoinformaics analysis of Anonaine


Physiochemical Properties
Molecular Weight 265.312 nRot 0
Heavy Atom Molecular Weight 250.192 nRig 24
Exact Molecular Weight 265.11 nRing 5
Solubility: LogS -2.232 nHRing 2
Solubility: LogP 3.146 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 35 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 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 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 3 APOL 41.0959
nHD 1 BPOL 19.0901
Medicinal Chemistry Properties
QED 0.794
Synth 3.103
Natural Product Likeliness 1.733
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.238
Pgp-sub 0.428
HIA 0.002
CACO-2 -4.791
Distribution
MDCK 0.0000208
BBB 0.982
PPB 0.908716
VDSS 1.806
Metabolism
FU 0.0505054
CYP1A2-inh 0.92
CYP1A2-sub 0.252
CYP2c19-inh 0.697
CYP2c19-sub 0.721
CYP2c9-inh 0.017
CYP2c9-sub 0.364
CYP2d6-inh 0.967
CYP2d6-sub 0.923
CYP3a4-inh 0.701
CYP3a4-sub 0.765
Excretion
CL 12.045
T12 0.115
Toxicity
hERG 0.731
Ames 0.855
ROA 0.729
SkinSen 0.228
Carcinogencity 0.582
EI 0.01
Respiratory 0.826
NR-Aromatase 0.069
Antiviral Prediction
Antiviral Yes
Prediction 0.723728
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