Chemoinformaics analysis of acetic acid-cyclohexyl-ester


Molecular Weight 250.363 nRot 4
Heavy Atom Molecular Weight 232.219 nRig 13
Exact Molecular Weight 250.103 nRing 2
Solubility: LogS -4.47 nHRing 0
Solubility: LogP 4.027 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 18 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 3 APOL 39.8863
nHD 0 BPOL 23.1217
QED 0.602
Synth 1.898
Natural Product Likeliness -0.655
NR-PPAR-gamma 0.907
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.469
MDCK 0.0000261
BBB 0.898
PPB 0.96257
VDSS 1.032
FU 0.0236891
CYP1A2-inh 0.847
CYP1A2-sub 0.195
CYP2c19-inh 0.843
CYP2c19-sub 0.069
CYP2c9-inh 0.768
CYP2c9-sub 0.158
CYP2d6-inh 0.041
CYP2d6-sub 0.067
CYP3a4-inh 0.364
CYP3a4-sub 0.242
CL 9.858
T12 0.445
hERG 0.457
Ames 0.176
ROA 0.062
SkinSen 0.948
Carcinogencity 0.509
EI 0.991
Respiratory 0.855
NR-Aromatase 0.068
Antiviral Yes
Prediction 0.706952