Chemoinformaics analysis of Tetracosyl acetate


Molecular Weight 396.7 nRot 23
Heavy Atom Molecular Weight 344.284 nRig 16
Exact Molecular Weight 396.397 nRing 0
Solubility: LogS -2.421 nHRing 0
Solubility: LogP 2.773 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 80 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 79.6972
nHD 0 BPOL 54.7708
QED 0.906
Synth 3.429
Natural Product Likeliness 1.279
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.502
Pgp-sub 0.968
HIA 0.004
CACO-2 -4.541
MDCK 0.0000169
BBB 0.813
PPB 0.635417
VDSS 2.248
FU 0.209233
CYP1A2-inh 0.057
CYP1A2-sub 0.931
CYP2c19-inh 0.036
CYP2c19-sub 0.946
CYP2c9-inh 0.007
CYP2c9-sub 0.303
CYP2d6-inh 0.792
CYP2d6-sub 0.914
CYP3a4-inh 0.055
CYP3a4-sub 0.904
CL 10.609
T12 0.684
hERG 0.206
Ames 0.025
ROA 0.048
SkinSen 0.25
Carcinogencity 0.062
EI 0.023
Respiratory 0.921
NR-Aromatase 0.013
Antiviral No
Prediction 0.596397