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

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Chemoinformaics analysis of azadirachtanin a


Physiochemical Properties
Molecular Weight 600.661 nRot 4
Heavy Atom Molecular Weight 560.341 nRig 33
Exact Molecular Weight 600.257 nRing 6
Solubility: LogS -4.701 nHRing 2
Solubility: LogP 1.897 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 83 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 43 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 1
No. of Carbon atom 32 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 11 No. of Arom Bond 5
nHA 11 APOL 88.9337
nHD 2 BPOL 52.2803
Medicinal Chemistry Properties
QED 0.297
Synth 6.508
Natural Product Likeliness 2.922
NR-PPAR-gamma 0.033
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.988
Pgp-sub 0.998
HIA 0.031
CACO-2 -5.296
Distribution
MDCK 0.0000842
BBB 0.417
PPB 0.717835
VDSS 1.767
Metabolism
FU 0.252889
CYP1A2-inh 0.003
CYP1A2-sub 0.068
CYP2c19-inh 0.008
CYP2c19-sub 0.079
CYP2c9-inh 0.012
CYP2c9-sub 0.024
CYP2d6-inh 0.034
CYP2d6-sub 0.069
CYP3a4-inh 0.476
CYP3a4-sub 0.321
Excretion
CL 1.898
T12 0.405
Toxicity
hERG 0.078
Ames 0.318
ROA 0.95
SkinSen 0.136
Carcinogencity 0.068
EI 0.018
Respiratory 0.985
NR-Aromatase 0.02
Antiviral Prediction
Antiviral Yes
Prediction 0.860003
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