Chemoinformaics analysis of Propanoic acid, 2-hydroxy-, 5-methyl-2-(1-methylethyl)cyclohexyl ester


Molecular Weight 228.332 nRot 3
Heavy Atom Molecular Weight 204.14 nRig 7
Exact Molecular Weight 228.173 nRing 1
Solubility: LogS -2.125 nHRing 0
Solubility: LogP 2.507 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 40.119
nHD 1 BPOL 26.681
QED 0.751
Synth 3.939
Natural Product Likeliness 1.104
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.017
HIA 0.006
CACO-2 -4.523
MDCK 0.0000206
BBB 0.545
PPB 0.891406
VDSS 1.207
FU 0.0818337
CYP1A2-inh 0.037
CYP1A2-sub 0.382
CYP2c19-inh 0.031
CYP2c19-sub 0.936
CYP2c9-inh 0.091
CYP2c9-sub 0.426
CYP2d6-inh 0.003
CYP2d6-sub 0.61
CYP3a4-inh 0.028
CYP3a4-sub 0.307
CL 8.099
T12 0.783
hERG 0.018
Ames 0.024
ROA 0.043
SkinSen 0.403
Carcinogencity 0.113
EI 0.836
Respiratory 0.737
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.810429