Chemoinformaics analysis of 29-HYDROXYNONACOSAN-3-ON


Molecular Weight 438.781 nRot 27
Heavy Atom Molecular Weight 380.317 nRig 1
Exact Molecular Weight 438.444 nRing 0
Solubility: LogS -6.922 nHRing 0
Solubility: LogP 10.153 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 0.13
Synth 1.937
Natural Product Likeliness 0.449
NR-PPAR-gamma 0.809
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.001
HIA 0.006
CACO-2 -5.246
MDCK 0.00000433
BBB 0.003
PPB 0.963369
VDSS 2.549
FU 0.00812251
CYP1A2-inh 0.053
CYP1A2-sub 0.149
CYP2c19-inh 0.098
CYP2c19-sub 0.038
CYP2c9-inh 0.036
CYP2c9-sub 0.965
CYP2d6-inh 0.067
CYP2d6-sub 0.033
CYP3a4-inh 0.187
CYP3a4-sub 0.015
CL 5.304
T12 0.098
hERG 0.523
Ames 0.005
ROA 0.005
SkinSen 0.966
Carcinogencity 0.023
EI 0.889
Respiratory 0.9
NR-Aromatase 0.129
Antiviral No
Prediction 0.654789