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

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Chemoinformaics analysis of Shuterin


Physiochemical Properties
Molecular Weight 356.374 nRot 3
Heavy Atom Molecular Weight 336.214 nRig 19
Exact Molecular Weight 356.126 nRing 3
Solubility: LogS -3.336 nHRing 1
Solubility: LogP 3.593 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 51.5479
nHD 4 BPOL 22.6681
Medicinal Chemistry Properties
QED 0.63
Synth 3.532
Natural Product Likeliness 2.477
NR-PPAR-gamma 0.94
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0.004
HIA 0.012
CACO-2 -5.192
Distribution
MDCK 0.00000637
BBB 0.021
PPB 0.989971
VDSS 0.6
Metabolism
FU 0.0237899
CYP1A2-inh 0.152
CYP1A2-sub 0.1
CYP2c19-inh 0.429
CYP2c19-sub 0.067
CYP2c9-inh 0.755
CYP2c9-sub 0.902
CYP2d6-inh 0.875
CYP2d6-sub 0.354
CYP3a4-inh 0.46
CYP3a4-sub 0.169
Excretion
CL 7.602
T12 0.412
Toxicity
hERG 0.021
Ames 0.077
ROA 0.225
SkinSen 0.71
Carcinogencity 0.116
EI 0.214
Respiratory 0.071
NR-Aromatase 0.339
Antiviral Prediction
Antiviral Yes
Prediction 0.774606
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