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

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Chemoinformaics analysis of Agavasaponin D


Physiochemical Properties
Molecular Weight 1195.31 nRot 13
Heavy Atom Molecular Weight 1104.59 nRig 61
Exact Molecular Weight 1194.57 nRing 11
Solubility: LogS -2.677 nHRing 7
Solubility: LogP -0.276 No. of Aliphatic Rings 11
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 173 No. of Aliphatic Hetero Cycles 7
No. of Heavy Atom 83 No. of Aromatic Carbocycles 0
nHetero 27 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 90 No. of Saturated Hetero Cycles 7
No. of Carbon atom 56 No. of Saturated Rings 11
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 27 No. of Arom Bond 0
nHA 27 APOL 175.185
nHD 14 BPOL 111.989
Medicinal Chemistry Properties
QED 0.078
Synth 7.689
Natural Product Likeliness 1.989
NR-PPAR-gamma 0.019
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 1
HIA 1
CACO-2 -6.376
Distribution
MDCK 0.000862818
BBB 0.157
PPB 0.406901
VDSS -0.296
Metabolism
FU 0.188626
CYP1A2-inh 0
CYP1A2-sub 0.093
CYP2c19-inh 0.002
CYP2c19-sub 0.064
CYP2c9-inh 0
CYP2c9-sub 0
CYP2d6-inh 0
CYP2d6-sub 0.034
CYP3a4-inh 0.009
CYP3a4-sub 0.001
Excretion
CL -0.009
T12 0.786
Toxicity
hERG 0.786
Ames 0.086
ROA 0.317
SkinSen 0.955
Carcinogencity 0.084
EI 0.006
Respiratory 0.977
NR-Aromatase 0.661
Antiviral Prediction
Antiviral Yes
Prediction 0.868696
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