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Chemoinformaics analysis of Fragransol B


Physiochemical Properties
Molecular Weight 330.38 nRot 5
Heavy Atom Molecular Weight 308.204 nRig 16
Exact Molecular Weight 330.147 nRing 3
Solubility: LogS -3.791 nHRing 1
Solubility: LogP 2.524 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 24 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 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 50.4094
nHD 2 BPOL 27.2786
Medicinal Chemistry Properties
QED 0.881
Synth 3.181
Natural Product Likeliness 1.739
NR-PPAR-gamma 0.594
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.484
Pgp-sub 0.008
HIA 0.005
CACO-2 -4.765
Distribution
MDCK 0.0000156
BBB 0.195
PPB 0.951075
VDSS 1.059
Metabolism
FU 0.0445918
CYP1A2-inh 0.217
CYP1A2-sub 0.93
CYP2c19-inh 0.544
CYP2c19-sub 0.842
CYP2c9-inh 0.759
CYP2c9-sub 0.811
CYP2d6-inh 0.349
CYP2d6-sub 0.892
CYP3a4-inh 0.785
CYP3a4-sub 0.889
Excretion
CL 9.172
T12 0.528
Toxicity
hERG 0.042
Ames 0.131
ROA 0.138
SkinSen 0.651
Carcinogencity 0.115
EI 0.091
Respiratory 0.139
NR-Aromatase 0.87
Antiviral Prediction
Antiviral Yes
Prediction 0.593042
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