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

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Chemoinformaics analysis of Sagittarioside b


Physiochemical Properties
Molecular Weight 498.613 nRot 5
Heavy Atom Molecular Weight 456.277 nRig 26
Exact Molecular Weight 498.283 nRing 5
Solubility: LogS -2.885 nHRing 1
Solubility: LogP -0.563 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 77 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 1
No. of Carbon atom 26 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 8 APOL 78.6433
nHD 6 BPOL 46.4747
Medicinal Chemistry Properties
QED 0.326
Synth 6.17
Natural Product Likeliness 3.029
NR-PPAR-gamma 0.196
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.545
Pgp-sub 0.938
HIA 0.893
CACO-2 -6.161
Distribution
MDCK 0.0000255
BBB 0.126
PPB 0.674922
VDSS 0.384
Metabolism
FU 0.18136
CYP1A2-inh 0.005
CYP1A2-sub 0.937
CYP2c19-inh 0.004
CYP2c19-sub 0.368
CYP2c9-inh 0.003
CYP2c9-sub 0.042
CYP2d6-inh 0.007
CYP2d6-sub 0.081
CYP3a4-inh 0.277
CYP3a4-sub 0.015
Excretion
CL 1.081
T12 0.695
Toxicity
hERG 0.081
Ames 0.121
ROA 0.011
SkinSen 0.088
Carcinogencity 0.224
EI 0.021
Respiratory 0.956
NR-Aromatase 0.785
Antiviral Prediction
Antiviral Yes
Prediction 0.781658
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