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

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Chemoinformaics analysis of Anguivioside XI


Physiochemical Properties
Molecular Weight 1049.17 nRot 11
Heavy Atom Molecular Weight 968.527 nRig 53
Exact Molecular Weight 1048.51 nRing 10
Solubility: LogS -1.521 nHRing 6
Solubility: LogP -0.829 No. of Aliphatic Rings 10
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 153 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 73 No. of Aromatic Carbocycles 0
nHetero 23 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 80 No. of Saturated Hetero Cycles 6
No. of Carbon atom 50 No. of Saturated Rings 9
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 23 No. of Arom Bond 0
nHA 23 APOL 155.289
nHD 13 BPOL 97.6166
Medicinal Chemistry Properties
QED 0.092
Synth 6.931
Natural Product Likeliness 2.234
NR-PPAR-gamma 0.247
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.284
Pgp-sub 0.101
HIA 1
CACO-2 -6.249
Distribution
MDCK 0.000640569
BBB 0.097
PPB 0.407566
VDSS -0.3
Metabolism
FU 0.118839
CYP1A2-inh 0
CYP1A2-sub 0.042
CYP2c19-inh 0
CYP2c19-sub 0.058
CYP2c9-inh 0
CYP2c9-sub 0.034
CYP2d6-inh 0
CYP2d6-sub 0.082
CYP3a4-inh 0.002
CYP3a4-sub 0.007
Excretion
CL 0.062
T12 0.03
Toxicity
hERG 0.012
Ames 0.082
ROA 0.965
SkinSen 0
Carcinogencity 0.054
EI 0.001
Respiratory 0.019
NR-Aromatase 0.706
Antiviral Prediction
Antiviral Yes
Prediction 0.851336
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