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Chemoinformaics analysis of Ptelatoside C


Physiochemical Properties
Molecular Weight 414.407 nRot 6
Heavy Atom Molecular Weight 388.199 nRig 19
Exact Molecular Weight 414.153 nRing 3
Solubility: LogS -1.804 nHRing 2
Solubility: LogP -0.232 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 29 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 19 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 10 No. of Arom Bond 6
nHA 10 APOL 57.0866
nHD 6 BPOL 33.0274
Medicinal Chemistry Properties
QED 0.307
Synth 4.287
Natural Product Likeliness 1.758
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.016
Pgp-sub 0.928
HIA 0.898
CACO-2 -5.52
Distribution
MDCK 0.000024
BBB 0.162
PPB 0.668259
VDSS 0.526
Metabolism
FU 0.358528
CYP1A2-inh 0.049
CYP1A2-sub 0.028
CYP2c19-inh 0.049
CYP2c19-sub 0.17
CYP2c9-inh 0.002
CYP2c9-sub 0.074
CYP2d6-inh 0.018
CYP2d6-sub 0.175
CYP3a4-inh 0.01
CYP3a4-sub 0.018
Excretion
CL 0.992
T12 0.722
Toxicity
hERG 0.396
Ames 0.368
ROA 0.357
SkinSen 0.751
Carcinogencity 0.568
EI 0.295
Respiratory 0.04
NR-Aromatase 0.023
Antiviral Prediction
Antiviral No
Prediction 0.535815
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