Chemoinformaics analysis of 4-tert-butylcyclohexyl acetate


Molecular Weight 198.306 nRot 1
Heavy Atom Molecular Weight 176.13 nRig 7
Exact Molecular Weight 198.162 nRing 1
Solubility: LogS -4.353 nHRing 0
Solubility: LogP 3.874 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 36.3134
nHD 0 BPOL 24.6746
QED 0.605
Synth 2.199
Natural Product Likeliness 0.583
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.327
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.389
MDCK 0.0000234
BBB 0.853
PPB 0.920448
VDSS 1.167
FU 0.0729753
CYP1A2-inh 0.108
CYP1A2-sub 0.085
CYP2c19-inh 0.078
CYP2c19-sub 0.585
CYP2c9-inh 0.189
CYP2c9-sub 0.814
CYP2d6-inh 0.014
CYP2d6-sub 0.13
CYP3a4-inh 0.08
CYP3a4-sub 0.326
CL 4.076
T12 0.262
hERG 0.016
Ames 0.007
ROA 0.009
SkinSen 0.485
Carcinogencity 0.064
EI 0.987
Respiratory 0.053
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.655033