Chemoinformaics analysis of ACETIC-ACID-ETHYL-ESTER


Molecular Weight 203.241 nRot 3
Heavy Atom Molecular Weight 190.137 nRig 11
Exact Molecular Weight 203.095 nRing 2
Solubility: LogS -3.185 nHRing 1
Solubility: LogP 2.538 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 9
No. of Oxygen atom 2 No. of Arom Bond 10
nHA 3 APOL 31.4123
nHD 0 BPOL 17.3557
QED 0.716
Synth 1.822
Natural Product Likeliness -1.514
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.308
MDCK 0.0000392
BBB 0.889
PPB 0.886578
VDSS 1.195
FU 0.117571
CYP1A2-inh 0.991
CYP1A2-sub 0.537
CYP2c19-inh 0.963
CYP2c19-sub 0.095
CYP2c9-inh 0.741
CYP2c9-sub 0.183
CYP2d6-inh 0.621
CYP2d6-sub 0.306
CYP3a4-inh 0.217
CYP3a4-sub 0.301
CL 12.536
T12 0.689
hERG 0.093
Ames 0.059
ROA 0.035
SkinSen 0.383
Carcinogencity 0.366
EI 0.536
Respiratory 0.048
NR-Aromatase 0.019
Antiviral No
Prediction 0.680132