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

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Chemoinformaics analysis of Azedarachin-A


Physiochemical Properties
Molecular Weight 616.704 nRot 5
Heavy Atom Molecular Weight 572.352 nRig 34
Exact Molecular Weight 616.288 nRing 7
Solubility: LogS -4.248 nHRing 3
Solubility: LogP 2.234 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 88 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 44 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 2
No. of Carbon atom 33 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 11 No. of Arom Bond 5
nHA 11 APOL 93.2709
nHD 3 BPOL 55.4251
Medicinal Chemistry Properties
QED 0.329
Synth 7.167
Natural Product Likeliness 3.379
NR-PPAR-gamma 0.963
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.966
Pgp-sub 0.995
HIA 0.084
CACO-2 -5.278
Distribution
MDCK 0.0000698
BBB 0.717
PPB 0.546577
VDSS 1.35
Metabolism
FU 0.442815
CYP1A2-inh 0.002
CYP1A2-sub 0.077
CYP2c19-inh 0.003
CYP2c19-sub 0.239
CYP2c9-inh 0.016
CYP2c9-sub 0.034
CYP2d6-inh 0.007
CYP2d6-sub 0.132
CYP3a4-inh 0.122
CYP3a4-sub 0.428
Excretion
CL 4.844
T12 0.025
Toxicity
hERG 0.133
Ames 0.04
ROA 0.956
SkinSen 0.043
Carcinogencity 0.072
EI 0.045
Respiratory 0.984
NR-Aromatase 0.57
Antiviral Prediction
Antiviral Yes
Prediction 0.89073
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A database of all the medicinal plants having PAN India presence.
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