Chemoinformaics analysis of (R)-4-Isopropylcyclohex-2-enone


Molecular Weight 138.21 nRot 1
Heavy Atom Molecular Weight 124.098 nRig 7
Exact Molecular Weight 138.104 nRing 1
Solubility: LogS -1.571 nHRing 0
Solubility: LogP 2.012 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 3.09
Natural Product Likeliness 2.279
NR-PPAR-gamma 0.085
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.04
Pgp-sub 0.005
HIA 0.003
CACO-2 -4.361
MDCK 0.000026
BBB 0.996
PPB 0.62807
VDSS 0.942
FU 0.284553
CYP1A2-inh 0.366
CYP1A2-sub 0.527
CYP2c19-inh 0.087
CYP2c19-sub 0.702
CYP2c9-inh 0.071
CYP2c9-sub 0.862
CYP2d6-inh 0.017
CYP2d6-sub 0.789
CYP3a4-inh 0.033
CYP3a4-sub 0.258
CL 8.293
T12 0.869
hERG 0.005
Ames 0.236
ROA 0.037
SkinSen 0.103
Carcinogencity 0.946
EI 0.889
Respiratory 0.794
NR-Aromatase 0.008
Antiviral No
Prediction 0.950797