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Chemoinformaics analysis of Portuloside B


Physiochemical Properties
Molecular Weight 330.377 nRot 8
Heavy Atom Molecular Weight 304.169 nRig 9
Exact Molecular Weight 330.168 nRing 1
Solubility: LogS -0.894 nHRing 1
Solubility: LogP -0.335 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 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 49.6706
nHD 4 BPOL 30.4234
Medicinal Chemistry Properties
QED 0.356
Synth 4.454
Natural Product Likeliness 2.262
NR-PPAR-gamma 0.016
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.003
HIA 0.728
CACO-2 -5.131
Distribution
MDCK 0.000537336
BBB 0.744
PPB 0.487577
VDSS 0.374
Metabolism
FU 0.525109
CYP1A2-inh 0.006
CYP1A2-sub 0.249
CYP2c19-inh 0.013
CYP2c19-sub 0.647
CYP2c9-inh 0.002
CYP2c9-sub 0.197
CYP2d6-inh 0.002
CYP2d6-sub 0.12
CYP3a4-inh 0.013
CYP3a4-sub 0.087
Excretion
CL 1.736
T12 0.515
Toxicity
hERG 0.017
Ames 0.485
ROA 0.568
SkinSen 0.103
Carcinogencity 0.047
EI 0.017
Respiratory 0.131
NR-Aromatase 0.149
Antiviral Prediction
Antiviral Yes
Prediction 0.915083
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