Chemoinformaics analysis of Acetic acid, 2-methylhex-3-yl ester


Molecular Weight 158.241 nRot 4
Heavy Atom Molecular Weight 140.097 nRig 1
Exact Molecular Weight 158.131 nRing 0
Solubility: LogS -2.138 nHRing 0
Solubility: LogP 2.835 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 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 2 No. of Arom Bond 0
nHA 2 APOL 28.6363
nHD 0 BPOL 20.6617
QED 0.587
Synth 2.697
Natural Product Likeliness 1.045
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.224
MDCK 0.0000263
BBB 0.972
PPB 0.760875
VDSS 1.008
FU 0.246208
CYP1A2-inh 0.073
CYP1A2-sub 0.09
CYP2c19-inh 0.022
CYP2c19-sub 0.928
CYP2c9-inh 0.023
CYP2c9-sub 0.664
CYP2d6-inh 0.014
CYP2d6-sub 0.255
CYP3a4-inh 0.073
CYP3a4-sub 0.434
CL 6.34
T12 0.636
hERG 0.007
Ames 0.021
ROA 0.018
SkinSen 0.141
Carcinogencity 0.098
EI 0.973
Respiratory 0.033
NR-Aromatase 0.003
Antiviral No
Prediction 0.93698