Chemoinformaics analysis of ACETOXYVALERENOIC-ACID


Molecular Weight 498.748 nRot 2
Heavy Atom Molecular Weight 448.348 nRig 28
Exact Molecular Weight 498.371 nRing 5
Solubility: LogS -5.041 nHRing 0
Solubility: LogP 6.753 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 86 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 89.9876
nHD 1 BPOL 53.6324
QED 0.311
Synth 4.784
Natural Product Likeliness 3.195
NR-PPAR-gamma 0.965
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0
HIA 0.026
CACO-2 -5.101
MDCK 0.0000144
BBB 0.516
PPB 0.996096
VDSS 0.836
FU 0.0243769
CYP1A2-inh 0.006
CYP1A2-sub 0.28
CYP2c19-inh 0.022
CYP2c19-sub 0.951
CYP2c9-inh 0.087
CYP2c9-sub 0.479
CYP2d6-inh 0.022
CYP2d6-sub 0.19
CYP3a4-inh 0.127
CYP3a4-sub 0.471
CL 1.739
T12 0.025
hERG 0.001
Ames 0.019
ROA 0.101
SkinSen 0.028
Carcinogencity 0.067
EI 0.22
Respiratory 0.951
NR-Aromatase 0.777
Antiviral Yes
Prediction 0.725969