Chemoinformaics analysis of NONENOIC-ACID


Molecular Weight 472.666 nRot 2
Heavy Atom Molecular Weight 428.314 nRig 28
Exact Molecular Weight 472.319 nRing 5
Solubility: LogS -3.708 nHRing 0
Solubility: LogP 3.211 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 78 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 81.7789
nHD 4 BPOL 45.0091
QED 0.437
Synth 5.098
Natural Product Likeliness 3.59
NR-PPAR-gamma 0.628
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0
HIA 0.039
CACO-2 -5.453
MDCK 0.0000136
BBB 0.961
PPB 0.905175
VDSS 0.518
FU 0.0787572
CYP1A2-inh 0.003
CYP1A2-sub 0.295
CYP2c19-inh 0.004
CYP2c19-sub 0.865
CYP2c9-inh 0.037
CYP2c9-sub 0.106
CYP2d6-inh 0.003
CYP2d6-sub 0.2
CYP3a4-inh 0.103
CYP3a4-sub 0.127
CL 2.29
T12 0.089
hERG 0.002
Ames 0.038
ROA 0.17
SkinSen 0.005
Carcinogencity 0.393
EI 0.016
Respiratory 0.94
NR-Aromatase 0.688
Antiviral Yes
Prediction 0.686725