Chemoinformaics analysis of 8,9-Dehydrothymyl 2-methylbutyrate


Molecular Weight 232.323 nRot 4
Heavy Atom Molecular Weight 212.163 nRig 8
Exact Molecular Weight 232.146 nRing 1
Solubility: LogS -5.141 nHRing 0
Solubility: LogP 4.618 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 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 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 39.9899
nHD 0 BPOL 22.6681
QED 0.579
Synth 2.739
Natural Product Likeliness 0.417
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.579
MDCK 0.0000201
BBB 0.99
PPB 0.877432
VDSS 1.049
FU 0.239879
CYP1A2-inh 0.958
CYP1A2-sub 0.848
CYP2c19-inh 0.903
CYP2c19-sub 0.684
CYP2c9-inh 0.804
CYP2c9-sub 0.698
CYP2d6-inh 0.071
CYP2d6-sub 0.678
CYP3a4-inh 0.561
CYP3a4-sub 0.445
CL 11.154
T12 0.193
hERG 0.016
Ames 0.015
ROA 0.129
SkinSen 0.92
Carcinogencity 0.188
EI 0.959
Respiratory 0.69
NR-Aromatase 0.029
Antiviral Yes
Prediction 0.794141