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

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Chemoinformaics analysis of Anemarsaponin G


Physiochemical Properties
Molecular Weight 1049.17 nRot 11
Heavy Atom Molecular Weight 968.527 nRig 54
Exact Molecular Weight 1048.51 nRing 10
Solubility: LogS -2.724 nHRing 6
Solubility: LogP -0.002 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 0.09
Synth 7.271
Natural Product Likeliness 2.222
NR-PPAR-gamma 0.02
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.965
HIA 0.998
CACO-2 -6.479
Distribution
MDCK 0.000304866
BBB 0.092
PPB 0.535648
VDSS -0.173
Metabolism
FU 0.178678
CYP1A2-inh 0
CYP1A2-sub 0.042
CYP2c19-inh 0.001
CYP2c19-sub 0.053
CYP2c9-inh 0
CYP2c9-sub 0.001
CYP2d6-inh 0.001
CYP2d6-sub 0.04
CYP3a4-inh 0.009
CYP3a4-sub 0.003
Excretion
CL 0.392
T12 0.779
Toxicity
hERG 0.846
Ames 0.085
ROA 0.117
SkinSen 0.93
Carcinogencity 0.166
EI 0.006
Respiratory 0.969
NR-Aromatase 0.703
Antiviral Prediction
Antiviral Yes
Prediction 0.85458
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