Chemoinformaics analysis of N-NONACOSAN-4-OL-18-ONE


Molecular Weight 438.781 nRot 26
Heavy Atom Molecular Weight 380.317 nRig 1
Exact Molecular Weight 438.444 nRing 0
Solubility: LogS -6.641 nHRing 0
Solubility: LogP 10.014 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 89 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 2 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 29 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 88.708
nHD 1 BPOL 59.054
QED 0.136
Synth 2.608
Natural Product Likeliness 0.703
NR-PPAR-gamma 0.9
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.142
HIA 0.005
CACO-2 -5.12
MDCK 0.00000708
BBB 0.004
PPB 0.975093
VDSS 1.403
FU 0.00937317
CYP1A2-inh 0.059
CYP1A2-sub 0.159
CYP2c19-inh 0.099
CYP2c19-sub 0.048
CYP2c9-inh 0.044
CYP2c9-sub 0.971
CYP2d6-inh 0.083
CYP2d6-sub 0.056
CYP3a4-inh 0.196
CYP3a4-sub 0.016
CL 5.991
T12 0.161
hERG 0.406
Ames 0.004
ROA 0.004
SkinSen 0.956
Carcinogencity 0.018
EI 0.907
Respiratory 0.871
NR-Aromatase 0.11
Antiviral No
Prediction 0.658847