Chemoinformaics analysis of VANILLIC-ACID-4-BETA-D-GLUCOSIDE


Molecular Weight 330.289 nRot 5
Heavy Atom Molecular Weight 312.145 nRig 13
Exact Molecular Weight 330.095 nRing 2
Solubility: LogS -1.487 nHRing 1
Solubility: LogP -0.607 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 14 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 8 APOL 42.6003
nHD 5 BPOL 24.1337
QED 0.438
Synth 3.339
Natural Product Likeliness 1.5
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.255
HIA 0.879
CACO-2 -6.297
MDCK 0.000220173
BBB 0.667
PPB 0.218387
VDSS 0.268
FU 0.654508
CYP1A2-inh 0.018
CYP1A2-sub 0.053
CYP2c19-inh 0.01
CYP2c19-sub 0.052
CYP2c9-inh 0.001
CYP2c9-sub 0.109
CYP2d6-inh 0.006
CYP2d6-sub 0.128
CYP3a4-inh 0.012
CYP3a4-sub 0.01
CL 1.893
T12 0.817
hERG 0.07
Ames 0.041
ROA 0.022
SkinSen 0.032
Carcinogencity 0.029
EI 0.012
Respiratory 0.013
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.578723