Chemoinformaics analysis of N-[2-(4-Hydroxyphenyl)ethyl]docosanamide


Molecular Weight 459.759 nRot 23
Heavy Atom Molecular Weight 406.335 nRig 7
Exact Molecular Weight 459.408 nRing 1
Solubility: LogS -2.832 nHRing 0
Solubility: LogP 9.872 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 86 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 53 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 88.144
nHD 2 BPOL 54.608
QED 0.16
Synth 2.117
Natural Product Likeliness -0.026
NR-PPAR-gamma 0.882
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.005
CACO-2 -5.289
MDCK 0.00000767
BBB 0.012
PPB 0.989086
VDSS 2.321
FU 0.00425581
CYP1A2-inh 0.073
CYP1A2-sub 0.173
CYP2c19-inh 0.353
CYP2c19-sub 0.052
CYP2c9-inh 0.092
CYP2c9-sub 0.982
CYP2d6-inh 0.922
CYP2d6-sub 0.086
CYP3a4-inh 0.46
CYP3a4-sub 0.086
CL 5.074
T12 0.216
hERG 0.941
Ames 0.016
ROA 0.017
SkinSen 0.969
Carcinogencity 0.026
EI 0.373
Respiratory 0.709
NR-Aromatase 0.142
Antiviral Yes
Prediction 0.517196