Chemoinformaics analysis of 4-Pentenoic acid


Molecular Weight 100.117 nRot 3
Heavy Atom Molecular Weight 92.053 nRig 7
Exact Molecular Weight 100.052 nRing 0
Solubility: LogS -3.583 nHRing 0
Solubility: LogP 3.392 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 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 1 APOL 15.2883
nHD 1 BPOL 8.89366
QED 0.686
Synth 1.525
Natural Product Likeliness -0.026
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.006
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.312
MDCK 0.0000508
BBB 0.745
PPB 0.878484
VDSS 0.639
FU 0.135778
CYP1A2-inh 0.948
CYP1A2-sub 0.116
CYP2c19-inh 0.908
CYP2c19-sub 0.264
CYP2c9-inh 0.76
CYP2c9-sub 0.333
CYP2d6-inh 0.009
CYP2d6-sub 0.088
CYP3a4-inh 0.025
CYP3a4-sub 0.392
CL 14.175
T12 0.852
hERG 0.057
Ames 0.072
ROA 0.072
SkinSen 0.668
Carcinogencity 0.484
EI 0.979
Respiratory 0.034
NR-Aromatase 0.004
Antiviral No
Prediction 0.942861