Chemoinformaics analysis of 3-O-vanillyceanothic acid


Molecular Weight 636.826 nRot 6
Heavy Atom Molecular Weight 584.41 nRig 34
Exact Molecular Weight 636.366 nRing 6
Solubility: LogS -3.516 nHRing 0
Solubility: LogP 5.89 No. of Aliphatic Rings 5
Acid Count 2 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 98 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 46 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 38 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 8 No. of Arom Bond 6
nHA 6 APOL 104.549
nHD 3 BPOL 58.2428
QED 0.215
Synth 5.08
Natural Product Likeliness 2.363
NR-PPAR-gamma 0.944
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.008
Pgp-sub 0
HIA 0.049
CACO-2 -5.523
MDCK 0.0000166
BBB 0.264
PPB 0.99417
VDSS 0.379
FU 0.0120637
CYP1A2-inh 0.008
CYP1A2-sub 0.839
CYP2c19-inh 0.01
CYP2c19-sub 0.802
CYP2c9-inh 0.109
CYP2c9-sub 0.81
CYP2d6-inh 0.003
CYP2d6-sub 0.17
CYP3a4-inh 0.043
CYP3a4-sub 0.095
CL 2.569
T12 0.065
hERG 0.004
Ames 0.004
ROA 0.35
SkinSen 0.009
Carcinogencity 0.009
EI 0.039
Respiratory 0.805
NR-Aromatase 0.851
Antiviral Yes
Prediction 0.889528