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Chemoinformaics analysis of Thotneoside C


Physiochemical Properties
Molecular Weight 262.258 nRot 3
Heavy Atom Molecular Weight 244.114 nRig 8
Exact Molecular Weight 262.105 nRing 1
Solubility: LogS -0.194 nHRing 1
Solubility: LogP -0.382 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 11 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 35.9863
nHD 4 BPOL 22.3977
Medicinal Chemistry Properties
QED 0.353
Synth 3.794
Natural Product Likeliness 2.603
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.115
Pgp-sub 0.952
HIA 0.905
CACO-2 -5.382
Distribution
MDCK 0.000155997
BBB 0.295
PPB 0.217917
VDSS 0.436
Metabolism
FU 0.630521
CYP1A2-inh 0.058
CYP1A2-sub 0.067
CYP2c19-inh 0.024
CYP2c19-sub 0.634
CYP2c9-inh 0.004
CYP2c9-sub 0.301
CYP2d6-inh 0.013
CYP2d6-sub 0.151
CYP3a4-inh 0.008
CYP3a4-sub 0.046
Excretion
CL 2.042
T12 0.873
Toxicity
hERG 0.018
Ames 0.187
ROA 0.08
SkinSen 0.635
Carcinogencity 0.058
EI 0.719
Respiratory 0.03
NR-Aromatase 0.02
Antiviral Prediction
Antiviral No
Prediction 0.604496
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