Chemoinformaics analysis of 2-Butenoic acid, 2-methyl-, 3-methylpentyl ester, (2Z)-


Molecular Weight 184.279 nRot 5
Heavy Atom Molecular Weight 164.119 nRig 2
Exact Molecular Weight 184.146 nRing 0
Solubility: LogS -3.232 nHRing 0
Solubility: LogP 3.583 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 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 11 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 33.3099
nHD 0 BPOL 22.6681
QED 0.485
Synth 2.943
Natural Product Likeliness 1.779
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.039
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.298
MDCK 0.0000227
BBB 0.264
PPB 0.897652
VDSS 0.928
FU 0.127424
CYP1A2-inh 0.959
CYP1A2-sub 0.879
CYP2c19-inh 0.88
CYP2c19-sub 0.794
CYP2c9-inh 0.8
CYP2c9-sub 0.393
CYP2d6-inh 0.628
CYP2d6-sub 0.12
CYP3a4-inh 0.339
CYP3a4-sub 0.253
CL 11.06
T12 0.627
hERG 0.029
Ames 0.005
ROA 0.009
SkinSen 0.913
Carcinogencity 0.128
EI 0.991
Respiratory 0.752
NR-Aromatase 0.011
Antiviral No
Prediction 0.767341