Chemoinformaics analysis of 3-METHYLCYCLOHEXAN-1-ONE


Molecular Weight 112.172 nRot 0
Heavy Atom Molecular Weight 100.076 nRig 7
Exact Molecular Weight 112.089 nRing 1
Solubility: LogS -0.999 nHRing 0
Solubility: LogP 1.194 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 20.4935
nHD 0 BPOL 12.9065
QED 0.466
Synth 2.686
Natural Product Likeliness 1.242
NR-PPAR-gamma 0.509
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.002
HIA 0.007
CACO-2 -4.374
MDCK 0.0000287
BBB 0.998
PPB 0.28195
VDSS 0.878
FU 0.65903
CYP1A2-inh 0.324
CYP1A2-sub 0.828
CYP2c19-inh 0.105
CYP2c19-sub 0.561
CYP2c9-inh 0.039
CYP2c9-sub 0.778
CYP2d6-inh 0.006
CYP2d6-sub 0.745
CYP3a4-inh 0.012
CYP3a4-sub 0.181
CL 10.082
T12 0.845
hERG 0.012
Ames 0.094
ROA 0.038
SkinSen 0.389
Carcinogencity 0.088
EI 0.985
Respiratory 0.198
NR-Aromatase 0.013
Antiviral No
Prediction 0.952857