Chemoinformaics analysis of Allylpyrocatechol diacetate


Molecular Weight 234.251 nRot 4
Heavy Atom Molecular Weight 220.139 nRig 9
Exact Molecular Weight 234.089 nRing 1
Solubility: LogS -2.856 nHRing 0
Solubility: LogP 2.185 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 34.2531
nHD 0 BPOL 19.2529
QED 0.455
Synth 2.303
Natural Product Likeliness 0.626
NR-PPAR-gamma 0.024
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0
HIA 0.013
CACO-2 -4.576
MDCK 0.0000324
BBB 0.974
PPB 0.770705
VDSS 0.39
FU 0.408638
CYP1A2-inh 0.924
CYP1A2-sub 0.074
CYP2c19-inh 0.693
CYP2c19-sub 0.149
CYP2c9-inh 0.301
CYP2c9-sub 0.802
CYP2d6-inh 0.004
CYP2d6-sub 0.614
CYP3a4-inh 0.169
CYP3a4-sub 0.234
CL 2.854
T12 0.869
hERG 0.001
Ames 0.059
ROA 0.458
SkinSen 0.958
Carcinogencity 0.767
EI 0.951
Respiratory 0.681
NR-Aromatase 0.015
Antiviral Yes
Prediction 0.718281