Chemoinformaics analysis of Cyclohexanone, 2-[(4-methoxyphenyl)methylene]-


Molecular Weight 216.28 nRot 2
Heavy Atom Molecular Weight 200.152 nRig 14
Exact Molecular Weight 216.115 nRing 2
Solubility: LogS -3.992 nHRing 0
Solubility: LogP 3.113 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 35.6527
nHD 0 BPOL 18.6553
QED 0.709
Synth 1.95
Natural Product Likeliness -0.192
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.922
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.648
MDCK 0.0000181
BBB 0.926
PPB 0.934989
VDSS 0.525
FU 0.0434313
CYP1A2-inh 0.953
CYP1A2-sub 0.947
CYP2c19-inh 0.871
CYP2c19-sub 0.446
CYP2c9-inh 0.597
CYP2c9-sub 0.903
CYP2d6-inh 0.602
CYP2d6-sub 0.89
CYP3a4-inh 0.372
CYP3a4-sub 0.367
CL 6.848
T12 0.504
hERG 0.067
Ames 0.304
ROA 0.193
SkinSen 0.96
Carcinogencity 0.822
EI 0.946
Respiratory 0.899
NR-Aromatase 0.096
Antiviral No
Prediction 0.527551