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

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Chemoinformaics analysis of Smiglaside B


Physiochemical Properties
Molecular Weight 736.676 nRot 14
Heavy Atom Molecular Weight 696.356 nRig 28
Exact Molecular Weight 736.221 nRing 4
Solubility: LogS -2.424 nHRing 2
Solubility: LogP 0.57 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 92 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 52 No. of Aromatic Carbocycles 2
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 2
No. of Carbon atom 34 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 18 No. of Arom Bond 12
nHA 18 APOL 97.8877
nHD 7 BPOL 56.6203
Medicinal Chemistry Properties
QED 0.071
Synth 4.981
Natural Product Likeliness 1.493
NR-PPAR-gamma 0.961
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.029
Pgp-sub 0.993
HIA 0.998
CACO-2 -6.435
Distribution
MDCK 0.0000653
BBB 0.388
PPB 0.863352
VDSS 0.348
Metabolism
FU 0.0781917
CYP1A2-inh 0.009
CYP1A2-sub 0.069
CYP2c19-inh 0.018
CYP2c19-sub 0.096
CYP2c9-inh 0.008
CYP2c9-sub 0.441
CYP2d6-inh 0.004
CYP2d6-sub 0.234
CYP3a4-inh 0.138
CYP3a4-sub 0.118
Excretion
CL 5.376
T12 0.902
Toxicity
hERG 0.149
Ames 0.189
ROA 0.041
SkinSen 0.431
Carcinogencity 0.13
EI 0.004
Respiratory 0.019
NR-Aromatase 0.782
Antiviral Prediction
Antiviral Yes
Prediction 0.737603
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