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

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Chemoinformaics analysis of Mi-saponin B


Physiochemical Properties
Molecular Weight 1355.48 nRot 15
Heavy Atom Molecular Weight 1252.66 nRig 62
Exact Molecular Weight 1354.64 nRing 11
Solubility: LogS -3.072 nHRing 6
Solubility: LogP -0.039 No. of Aliphatic Rings 11
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 196 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 94 No. of Aromatic Carbocycles 0
nHetero 31 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 102 No. of Saturated Hetero Cycles 6
No. of Carbon atom 63 No. of Saturated Rings 10
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 31 No. of Arom Bond 0
nHA 31 APOL 198.085
nHD 18 BPOL 124.027
Medicinal Chemistry Properties
QED 0.041
Synth 7.864
Natural Product Likeliness 2.091
NR-PPAR-gamma 0.061
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.11
Pgp-sub 0.986
HIA 1
CACO-2 -6.604
Distribution
MDCK 0.000398199
BBB 0.276
PPB 0.470583
VDSS -0.271
Metabolism
FU 0.237296
CYP1A2-inh 0
CYP1A2-sub 0.189
CYP2c19-inh 0
CYP2c19-sub 0.058
CYP2c9-inh 0
CYP2c9-sub 0.001
CYP2d6-inh 0
CYP2d6-sub 0.021
CYP3a4-inh 0.059
CYP3a4-sub 0.002
Excretion
CL -0.54
T12 0.794
Toxicity
hERG 0.324
Ames 0.038
ROA 0.04
SkinSen 0.02
Carcinogencity 0.034
EI 0.004
Respiratory 0.046
NR-Aromatase 0.644
Antiviral Prediction
Antiviral Yes
Prediction 0.83004
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