Chemoinformaics analysis of 2-(4-methylcyclohex-2-en-1-yl)propan-2-yl Acetate


Molecular Weight 196.29 nRot 2
Heavy Atom Molecular Weight 176.13 nRig 7
Exact Molecular Weight 196.146 nRing 1
Solubility: LogS -2.97 nHRing 0
Solubility: LogP 3.676 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 34.9799
nHD 0 BPOL 22.6681
QED 0.501
Synth 3.93
Natural Product Likeliness 2.486
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.008
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.427
MDCK 0.0000247
BBB 0.981
PPB 0.93054
VDSS 1.461
FU 0.163871
CYP1A2-inh 0.238
CYP1A2-sub 0.205
CYP2c19-inh 0.079
CYP2c19-sub 0.84
CYP2c9-inh 0.133
CYP2c9-sub 0.334
CYP2d6-inh 0.023
CYP2d6-sub 0.497
CYP3a4-inh 0.168
CYP3a4-sub 0.364
CL 4.746
T12 0.413
hERG 0.007
Ames 0.007
ROA 0.015
SkinSen 0.079
Carcinogencity 0.207
EI 0.958
Respiratory 0.232
NR-Aromatase 0.003
Antiviral No
Prediction 0.529458