Chemoinformaics analysis of Valoneic acid dilactone


Molecular Weight 470.298 nRot 3
Heavy Atom Molecular Weight 460.218 nRig 28
Exact Molecular Weight 470.012 nRing 5
Solubility: LogS -4.828 nHRing 2
Solubility: LogP 1.301 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 3
nHetero 13 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 22
No. of Oxygen atom 13 No. of Arom Bond 25
nHA 12 APOL 52.1639
nHD 7 BPOL 17.8441
QED 0.114
Synth 3.274
Natural Product Likeliness 1.224
NR-PPAR-gamma 0.426
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.261
HIA 0.794
CACO-2 -5.964
MDCK 0.00000829
BBB 0.007
PPB 0.852556
VDSS 0.547
FU 0.368953
CYP1A2-inh 0.247
CYP1A2-sub 0.068
CYP2c19-inh 0.01
CYP2c19-sub 0.031
CYP2c9-inh 0.507
CYP2c9-sub 0.045
CYP2d6-inh 0
CYP2d6-sub 0.078
CYP3a4-inh 0.009
CYP3a4-sub 0.003
CL 1.715
T12 0.928
hERG 0.005
Ames 0.043
ROA 0.055
SkinSen 0.916
Carcinogencity 0.055
EI 0.876
Respiratory 0.025
NR-Aromatase 0.338
Antiviral Yes
Prediction 0.783762