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

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Chemoinformaics analysis of Amoorastatin


Physiochemical Properties
Molecular Weight 516.587 nRot 2
Heavy Atom Molecular Weight 480.299 nRig 33
Exact Molecular Weight 516.236 nRing 7
Solubility: LogS -3.702 nHRing 3
Solubility: LogP 1.307 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 73 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 2
No. of Carbon atom 28 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 9 No. of Arom Bond 5
nHA 9 APOL 77.9826
nHD 3 BPOL 44.7955
Medicinal Chemistry Properties
QED 0.397
Synth 6.909
Natural Product Likeliness 3.626
NR-PPAR-gamma 0.955
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.062
Pgp-sub 0.993
HIA 0.655
CACO-2 -5.298
Distribution
MDCK 0.0000689
BBB 0.837
PPB 0.441317
VDSS 1.206
Metabolism
FU 0.528048
CYP1A2-inh 0.001
CYP1A2-sub 0.095
CYP2c19-inh 0.003
CYP2c19-sub 0.447
CYP2c9-inh 0.024
CYP2c9-sub 0.04
CYP2d6-inh 0.008
CYP2d6-sub 0.187
CYP3a4-inh 0.159
CYP3a4-sub 0.359
Excretion
CL 7.101
T12 0.085
Toxicity
hERG 0.058
Ames 0.042
ROA 0.98
SkinSen 0.042
Carcinogencity 0.152
EI 0.014
Respiratory 0.981
NR-Aromatase 0.681
Antiviral Prediction
Antiviral Yes
Prediction 0.819557
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A database of all the medicinal plants having PAN India presence.
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