Chemoinformaics analysis of (E)-oct-2-enoic acid


Molecular Weight 142.198 nRot 5
Heavy Atom Molecular Weight 128.086 nRig 0
Exact Molecular Weight 142.099 nRing 0
Solubility: LogS 0.644 nHRing 0
Solubility: LogP 0.42 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 24.2991
nHD 1 BPOL 14.9129
QED 0.552
Synth 2.618
Natural Product Likeliness 0.425
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.001
CACO-2 -4.1
MDCK 0.000448572
BBB 0.55
PPB 0.150207
VDSS 1.189
FU 0.771472
CYP1A2-inh 0.032
CYP1A2-sub 0.62
CYP2c19-inh 0.02
CYP2c19-sub 0.818
CYP2c9-inh 0.004
CYP2c9-sub 0.096
CYP2d6-inh 0.004
CYP2d6-sub 0.141
CYP3a4-inh 0.005
CYP3a4-sub 0.123
CL 6.78
T12 0.87
hERG 0.082
Ames 0.085
ROA 0.011
SkinSen 0.147
Carcinogencity 0.128
EI 0.974
Respiratory 0.012
NR-Aromatase 0.006
Antiviral No
Prediction 0.954314