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Chemoinformaics analysis of Fragransol C


Physiochemical Properties
Molecular Weight 356.418 nRot 6
Heavy Atom Molecular Weight 332.226 nRig 17
Exact Molecular Weight 356.162 nRing 3
Solubility: LogS -4.392 nHRing 1
Solubility: LogP 2.789 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 55.083
nHD 1 BPOL 31.021
Medicinal Chemistry Properties
QED 0.849
Synth 3.238
Natural Product Likeliness 1.644
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.997
Pgp-sub 0.927
HIA 0.006
CACO-2 -4.788
Distribution
MDCK 0.0000178
BBB 0.575
PPB 0.914503
VDSS 0.627
Metabolism
FU 0.0609669
CYP1A2-inh 0.095
CYP1A2-sub 0.943
CYP2c19-inh 0.377
CYP2c19-sub 0.892
CYP2c9-inh 0.408
CYP2c9-sub 0.821
CYP2d6-inh 0.046
CYP2d6-sub 0.895
CYP3a4-inh 0.83
CYP3a4-sub 0.917
Excretion
CL 6.351
T12 0.459
Toxicity
hERG 0.102
Ames 0.442
ROA 0.182
SkinSen 0.674
Carcinogencity 0.291
EI 0.021
Respiratory 0.076
NR-Aromatase 0.807
Antiviral Prediction
Antiviral Yes
Prediction 0.533435
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