Chemoinformaics analysis of Pentatriacontan-3-one


Molecular Weight 506.944 nRot 32
Heavy Atom Molecular Weight 436.384 nRig 5
Exact Molecular Weight 506.543 nRing 0
Solubility: LogS -3.738 nHRing 0
Solubility: LogP 3.793 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 106 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 1 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 1 No. of Arom Bond 0
nHA 1 APOL 105.928
nHD 0 BPOL 71.0925
QED 0.473
Synth 1.659
Natural Product Likeliness 0.15
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.005
HIA 0.002
CACO-2 -4.302
MDCK 0.0000185
BBB 0.974
PPB 0.904267
VDSS 1.943
FU 0.0703925
CYP1A2-inh 0.9
CYP1A2-sub 0.822
CYP2c19-inh 0.42
CYP2c19-sub 0.583
CYP2c9-inh 0.359
CYP2c9-sub 0.805
CYP2d6-inh 0.145
CYP2d6-sub 0.318
CYP3a4-inh 0.124
CYP3a4-sub 0.173
CL 7.705
T12 0.337
hERG 0.039
Ames 0.009
ROA 0.041
SkinSen 0.554
Carcinogencity 0.113
EI 0.992
Respiratory 0.505
NR-Aromatase 0.007
Antiviral No
Prediction 0.564103