Chemoinformaics analysis of 28-Hydroxypentatriacontan-7-one


Molecular Weight 522.943 nRot 32
Heavy Atom Molecular Weight 452.383 nRig 1
Exact Molecular Weight 522.538 nRing 0
Solubility: LogS -7.178 nHRing 0
Solubility: LogP 12.518 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 107 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 70 No. of Saturated Hetero Cycles 0
No. of Carbon atom 35 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 106.73
nHD 1 BPOL 71.0925
QED 0.089
Synth 2.566
Natural Product Likeliness 0.499
NR-PPAR-gamma 0.699
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.027
HIA 0.005
CACO-2 -5.319
MDCK 0.00000352
BBB 0.001
PPB 0.982293
VDSS 2.18
FU 0.00606771
CYP1A2-inh 0.029
CYP1A2-sub 0.13
CYP2c19-inh 0.08
CYP2c19-sub 0.043
CYP2c9-inh 0.016
CYP2c9-sub 0.978
CYP2d6-inh 0.046
CYP2d6-sub 0.024
CYP3a4-inh 0.152
CYP3a4-sub 0.009
CL 5.452
T12 0.049
hERG 0.617
Ames 0.003
ROA 0.003
SkinSen 0.971
Carcinogencity 0.012
EI 0.897
Respiratory 0.744
NR-Aromatase 0.074
Antiviral No
Prediction 0.59846