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

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Chemoinformaics analysis of Agavoside I


Physiochemical Properties
Molecular Weight 1667.75 nRot 24
Heavy Atom Molecular Weight 1544.77 nRig 73
Exact Molecular Weight 1666.75 nRing 13
Solubility: LogS -2.277 nHRing 9
Solubility: LogP -1.71 No. of Aliphatic Rings 13
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 237 No. of Aliphatic Hetero Cycles 9
No. of Heavy Atom 115 No. of Aromatic Carbocycles 0
nHetero 41 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 122 No. of Saturated Hetero Cycles 9
No. of Carbon atom 74 No. of Saturated Rings 13
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 41 No. of Arom Bond 0
nHA 41 APOL 237.811
nHD 23 BPOL 152.771
Medicinal Chemistry Properties
QED 0.04
Synth 7.557
Natural Product Likeliness 1.524
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.999
HIA 1
CACO-2 -6.667
Distribution
MDCK 0.00247291
BBB 0.259
PPB 0.361924
VDSS -1.032
Metabolism
FU 0.181491
CYP1A2-inh 0
CYP1A2-sub 0.009
CYP2c19-inh 0
CYP2c19-sub 0.043
CYP2c9-inh 0
CYP2c9-sub 0
CYP2d6-inh 0
CYP2d6-sub 0.011
CYP3a4-inh 0.002
CYP3a4-sub 0
Excretion
CL -1.194
T12 0.871
Toxicity
hERG 0.497
Ames 0.03
ROA 0.026
SkinSen 0.565
Carcinogencity 0.026
EI 0.003
Respiratory 0.044
NR-Aromatase 0.56
Antiviral Prediction
Antiviral Yes
Prediction 0.855765
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