Chemoinformaics analysis of (R)-4-Hydroxy-2,6,6-trimethyl-2-cyclohexene-1-one


Molecular Weight 154.209 nRot 0
Heavy Atom Molecular Weight 140.097 nRig 8
Exact Molecular Weight 154.099 nRing 1
Solubility: LogS -0.67 nHRing 0
Solubility: LogP 0.921 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 2 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 2 No. of Arom Bond 0
nHA 2 APOL 25.9691
nHD 1 BPOL 14.9129
QED 0.531
Synth 3.57
Natural Product Likeliness 1.54
NR-PPAR-gamma 0.782
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.04
Pgp-sub 0.003
HIA 0.007
CACO-2 -4.562
MDCK 0.0000334
BBB 0.864
PPB 0.44619
VDSS 0.714
FU 0.708918
CYP1A2-inh 0.025
CYP1A2-sub 0.595
CYP2c19-inh 0.095
CYP2c19-sub 0.844
CYP2c9-inh 0.027
CYP2c9-sub 0.726
CYP2d6-inh 0.006
CYP2d6-sub 0.742
CYP3a4-inh 0.016
CYP3a4-sub 0.26
CL 10.192
T12 0.854
hERG 0.006
Ames 0.247
ROA 0.117
SkinSen 0.096
Carcinogencity 0.189
EI 0.539
Respiratory 0.482
NR-Aromatase 0.017
Antiviral No
Prediction 0.92804