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Chemoinformaics analysis of Bourbonene


Physiochemical Properties
Molecular Weight 204.357 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 13
Exact Molecular Weight 204.188 nRing 3
Solubility: LogS -5.62 nHRing 0
Solubility: LogP 4.596 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 39 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 3
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 41.053
nHD 0 BPOL 24.077
Medicinal Chemistry Properties
QED 0.559
Synth 4.221
Natural Product Likeliness 3.265
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.003
CACO-2 -4.507
Distribution
MDCK 0.000017
BBB 0.903
PPB 0.933664
VDSS 1.208
Metabolism
FU 0.0493729
CYP1A2-inh 0.242
CYP1A2-sub 0.714
CYP2c19-inh 0.214
CYP2c19-sub 0.934
CYP2c9-inh 0.31
CYP2c9-sub 0.325
CYP2d6-inh 0.019
CYP2d6-sub 0.505
CYP3a4-inh 0.129
CYP3a4-sub 0.483
Excretion
CL 16.212
T12 0.066
Toxicity
hERG 0.025
Ames 0.025
ROA 0.529
SkinSen 0.04
Carcinogencity 0.066
EI 0.102
Respiratory 0.426
NR-Aromatase 0.003
Antiviral Prediction
Antiviral Yes
Prediction 0.913264
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