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

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Chemoinformaics analysis of Agapanthagenin


Physiochemical Properties
Molecular Weight 448.644 nRot 0
Heavy Atom Molecular Weight 404.292 nRig 30
Exact Molecular Weight 448.319 nRing 6
Solubility: LogS -4.465 nHRing 2
Solubility: LogP 3.789 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 76 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 78.4389
nHD 3 BPOL 47.6131
Medicinal Chemistry Properties
QED 0.524
Synth 5.574
Natural Product Likeliness 3.196
NR-PPAR-gamma 0.083
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.123
Pgp-sub 0.957
HIA 0.009
CACO-2 -4.847
Distribution
MDCK 0.0000137
BBB 0.186
PPB 0.847364
VDSS 1.184
Metabolism
FU 0.0587405
CYP1A2-inh 0.018
CYP1A2-sub 0.716
CYP2c19-inh 0.02
CYP2c19-sub 0.841
CYP2c9-inh 0.046
CYP2c9-sub 0.056
CYP2d6-inh 0.004
CYP2d6-sub 0.142
CYP3a4-inh 0.637
CYP3a4-sub 0.278
Excretion
CL 9.269
T12 0.258
Toxicity
hERG 0.981
Ames 0.13
ROA 0.103
SkinSen 0.956
Carcinogencity 0.486
EI 0.393
Respiratory 0.974
NR-Aromatase 0.714
Antiviral Prediction
Antiviral Yes
Prediction 0.68405
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