Chemoinformaics analysis of (4-(24-Hydroxyl-1-oxo-5-n-propyltetracosanyl)-phenol)


Molecular Weight 502.824 nRot 26
Heavy Atom Molecular Weight 444.36 nRig 7
Exact Molecular Weight 502.439 nRing 1
Solubility: LogS -4.116 nHRing 0
Solubility: LogP 10.522 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 94 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 58 No. of Saturated Hetero Cycles 0
No. of Carbon atom 33 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 96.19
nHD 2 BPOL 59.054
QED 0.098
Synth 2.872
Natural Product Likeliness 0.554
NR-PPAR-gamma 0.783
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.006
CACO-2 -5.107
MDCK 0.0000066
BBB 0.005
PPB 0.974679
VDSS 2.264
FU 0.00355986
CYP1A2-inh 0.066
CYP1A2-sub 0.137
CYP2c19-inh 0.222
CYP2c19-sub 0.041
CYP2c9-inh 0.057
CYP2c9-sub 0.981
CYP2d6-inh 0.237
CYP2d6-sub 0.052
CYP3a4-inh 0.23
CYP3a4-sub 0.024
CL 5.146
T12 0.104
hERG 0.52
Ames 0.012
ROA 0.016
SkinSen 0.974
Carcinogencity 0.021
EI 0.951
Respiratory 0.647
NR-Aromatase 0.232
Antiviral Yes
Prediction 0.589141