Chemoinformaics analysis of 1-Acetylcyclohexene


Molecular Weight 124.183 nRot 1
Heavy Atom Molecular Weight 112.087 nRig 7
Exact Molecular Weight 124.089 nRing 1
Solubility: LogS -1.601 nHRing 0
Solubility: LogP 1.712 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 22.1635
nHD 0 BPOL 12.9065
QED 0.523
Synth 2.504
Natural Product Likeliness 0.507
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.015
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.419
MDCK 0.0000218
BBB 0.981
PPB 0.729852
VDSS 0.846
FU 0.399408
CYP1A2-inh 0.896
CYP1A2-sub 0.918
CYP2c19-inh 0.544
CYP2c19-sub 0.421
CYP2c9-inh 0.189
CYP2c9-sub 0.757
CYP2d6-inh 0.11
CYP2d6-sub 0.566
CYP3a4-inh 0.022
CYP3a4-sub 0.23
CL 5.018
T12 0.743
hERG 0.019
Ames 0.056
ROA 0.149
SkinSen 0.953
Carcinogencity 0.762
EI 0.989
Respiratory 0.68
NR-Aromatase 0.028
Antiviral No
Prediction 0.949385