Chemoinformaics analysis of 4-Acetyl-1-methylcyclohexene


Molecular Weight 138.21 nRot 1
Heavy Atom Molecular Weight 124.098 nRig 7
Exact Molecular Weight 138.104 nRing 1
Solubility: LogS -2.255 nHRing 0
Solubility: LogP 2.449 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 25.1671
nHD 0 BPOL 14.9129
QED 0.508
Synth 3.018
Natural Product Likeliness 1.714
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.284
MDCK 0.0000255
BBB 0.987
PPB 0.910077
VDSS 1.815
FU 0.0821913
CYP1A2-inh 0.514
CYP1A2-sub 0.807
CYP2c19-inh 0.205
CYP2c19-sub 0.772
CYP2c9-inh 0.045
CYP2c9-sub 0.87
CYP2d6-inh 0.011
CYP2d6-sub 0.861
CYP3a4-inh 0.03
CYP3a4-sub 0.231
CL 16.751
T12 0.819
hERG 0.011
Ames 0.013
ROA 0.028
SkinSen 0.758
Carcinogencity 0.862
EI 0.98
Respiratory 0.352
NR-Aromatase 0.007
Antiviral No
Prediction 0.950797