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Chemoinformaics analysis of guaiazulene


Physiochemical Properties
Molecular Weight 198.309 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 11
Exact Molecular Weight 198.141 nRing 2
Solubility: LogS -6.121 nHRing 0
Solubility: LogP 5.442 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 0 No. of Arom Bond 10
nHA 0 APOL 37.0523
nHD 0 BPOL 18.0577
Medicinal Chemistry Properties
QED 0.631
Synth 1.735
Natural Product Likeliness -0.122
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.577
Pgp-sub 0.011
HIA 0.007
CACO-2 -4.633
Distribution
MDCK 0.0000161
BBB 0.504
PPB 0.975631
VDSS 0.95
Metabolism
FU 0.0234207
CYP1A2-inh 0.917
CYP1A2-sub 0.941
CYP2c19-inh 0.678
CYP2c19-sub 0.469
CYP2c9-inh 0.548
CYP2c9-sub 0.804
CYP2d6-inh 0.885
CYP2d6-sub 0.928
CYP3a4-inh 0.547
CYP3a4-sub 0.627
Excretion
CL 5.405
T12 0.067
Toxicity
hERG 0.051
Ames 0.205
ROA 0.09
SkinSen 0.059
Carcinogencity 0.506
EI 0.989
Respiratory 0.01
NR-Aromatase 0.01
Antiviral Prediction
Antiviral Yes
Prediction 0.5975
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