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

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Chemoinformaics analysis of AGAROTETROL


Physiochemical Properties
Molecular Weight 318.325 nRot 3
Heavy Atom Molecular Weight 300.181 nRig 18
Exact Molecular Weight 318.11 nRing 3
Solubility: LogS -2.557 nHRing 1
Solubility: LogP -0.082 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 45.2043
nHD 4 BPOL 20.6617
Medicinal Chemistry Properties
QED 0.644
Synth 3.806
Natural Product Likeliness 1.45
NR-PPAR-gamma 0.035
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.041
HIA 0.816
CACO-2 -5.221
Distribution
MDCK 0.0000345
BBB 0.811
PPB 0.85781
VDSS 0.996
Metabolism
FU 0.196184
CYP1A2-inh 0.055
CYP1A2-sub 0.085
CYP2c19-inh 0.021
CYP2c19-sub 0.389
CYP2c9-inh 0.006
CYP2c9-sub 0.938
CYP2d6-inh 0.001
CYP2d6-sub 0.275
CYP3a4-inh 0.002
CYP3a4-sub 0.124
Excretion
CL 0.74
T12 0.352
Toxicity
hERG 0.028
Ames 0.197
ROA 0.455
SkinSen 0.045
Carcinogencity 0.029
EI 0.009
Respiratory 0.03
NR-Aromatase 0.605
Antiviral Prediction
Antiviral Yes
Prediction 0.797541
OSADHI

A database of all the medicinal plants having PAN India presence.
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