Chemoinformaics analysis of 8(9)-Dehydrothymol isobutyrate


Molecular Weight 218.296 nRot 3
Heavy Atom Molecular Weight 200.152 nRig 8
Exact Molecular Weight 218.131 nRing 1
Solubility: LogS -5.276 nHRing 0
Solubility: LogP 4.557 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 2 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 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 36.9863
nHD 0 BPOL 20.6617
QED 0.572
Synth 2.201
Natural Product Likeliness 0.143
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.01
CACO-2 -4.579
MDCK 0.0000248
BBB 0.991
PPB 0.814738
VDSS 1.218
FU 0.414007
CYP1A2-inh 0.961
CYP1A2-sub 0.835
CYP2c19-inh 0.861
CYP2c19-sub 0.723
CYP2c9-inh 0.613
CYP2c9-sub 0.809
CYP2d6-inh 0.043
CYP2d6-sub 0.578
CYP3a4-inh 0.217
CYP3a4-sub 0.391
CL 7.336
T12 0.434
hERG 0.017
Ames 0.014
ROA 0.076
SkinSen 0.909
Carcinogencity 0.376
EI 0.87
Respiratory 0.169
NR-Aromatase 0.016
Antiviral Yes
Prediction 0.742602