Chemoinformaics analysis of 2-(4-Methylenecyclohexyl)propan-2-yl acetate


Molecular Weight 161.295 nRot 5
Heavy Atom Molecular Weight 150.207 nRig 1
Exact Molecular Weight 161.033 nRing 0
Solubility: LogS -2.922 nHRing 0
Solubility: LogP 2.096 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 3 APOL 24.2547
nHD 0 BPOL 16.5253
QED 0.457
Synth 3.108
Natural Product Likeliness -0.634
NR-PPAR-gamma 0.026
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.009
CACO-2 -4.613
MDCK 0.0000257
BBB 0.961
PPB 0.663058
VDSS 1.305
FU 0.39445
CYP1A2-inh 0.939
CYP1A2-sub 0.891
CYP2c19-inh 0.095
CYP2c19-sub 0.085
CYP2c9-inh 0.033
CYP2c9-sub 0.592
CYP2d6-inh 0.008
CYP2d6-sub 0.157
CYP3a4-inh 0.015
CYP3a4-sub 0.25
CL 9.682
T12 0.908
hERG 0.003
Ames 0.15
ROA 0.273
SkinSen 0.946
Carcinogencity 0.459
EI 0.994
Respiratory 0.953
NR-Aromatase 0.028
Antiviral No
Prediction 0.946504