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

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Chemoinformaics analysis of Azadiractin


Physiochemical Properties
Molecular Weight 720.721 nRot 6
Heavy Atom Molecular Weight 676.369 nRig 38
Exact Molecular Weight 720.263 nRing 8
Solubility: LogS -3.837 nHRing 5
Solubility: LogP 1.306 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 95 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 51 No. of Aromatic Carbocycles 0
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 4
No. of Carbon atom 35 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 16 No. of Arom Bond 0
nHA 16 APOL 100.621
nHD 3 BPOL 63.2371
Medicinal Chemistry Properties
QED 0.14
Synth 7.579
Natural Product Likeliness 3.457
NR-PPAR-gamma 0.923
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.975
HIA 0.66
CACO-2 -5.261
Distribution
MDCK 0.000137559
BBB 0.246
PPB 0.385217
VDSS 1.581
Metabolism
FU 0.372531
CYP1A2-inh 0
CYP1A2-sub 0.993
CYP2c19-inh 0.017
CYP2c19-sub 0.724
CYP2c9-inh 0.014
CYP2c9-sub 0.005
CYP2d6-inh 0.003
CYP2d6-sub 0.107
CYP3a4-inh 0.719
CYP3a4-sub 0.857
Excretion
CL 1.748
T12 0.016
Toxicity
hERG 0.03
Ames 0.844
ROA 0.978
SkinSen 0.005
Carcinogencity 0.976
EI 0.01
Respiratory 0.963
NR-Aromatase 0.773
Antiviral Prediction
Antiviral Yes
Prediction 0.87451
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