Chemoinformaics analysis of (2,6,6-Trimethylcyclohex-1-enylmethanesulfonyl)benzene


Molecular Weight 278.417 nRot 3
Heavy Atom Molecular Weight 256.241 nRig 14
Exact Molecular Weight 278.134 nRing 2
Solubility: LogS -4.131 nHRing 0
Solubility: LogP 4.024 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 45.8934
nHD 0 BPOL 28.7266
QED 0.784
Synth 2.428
Natural Product Likeliness -0.045
NR-PPAR-gamma 0.686
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.345
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.885
MDCK 0.0000367
BBB 0.581
PPB 0.972675
VDSS 2.223
FU 0.0230503
CYP1A2-inh 0.301
CYP1A2-sub 0.673
CYP2c19-inh 0.908
CYP2c19-sub 0.914
CYP2c9-inh 0.844
CYP2c9-sub 0.894
CYP2d6-inh 0.056
CYP2d6-sub 0.104
CYP3a4-inh 0.779
CYP3a4-sub 0.776
CL 2.254
T12 0.061
hERG 0.021
Ames 0.023
ROA 0.062
SkinSen 0.825
Carcinogencity 0.125
EI 0.979
Respiratory 0.891
NR-Aromatase 0.031
Antiviral Yes
Prediction 0.769014