Chemoinformaics analysis of 7-HYDROXYTRIACONTAN-5-ONE


Molecular Weight 452.808 nRot 27
Heavy Atom Molecular Weight 392.328 nRig 24
Exact Molecular Weight 452.459 nRing 0
Solubility: LogS -3.524 nHRing 0
Solubility: LogP 2.408 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 92 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 60 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 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 91.7116
nHD 1 BPOL 61.0604
QED 0.64
Synth 4.984
Natural Product Likeliness 1.911
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.616
Pgp-sub 0.985
HIA 0.331
CACO-2 -4.942
MDCK 0.0000319
BBB 0.99
PPB 0.678304
VDSS 2.632
FU 0.349083
CYP1A2-inh 0.018
CYP1A2-sub 0.945
CYP2c19-inh 0.154
CYP2c19-sub 0.925
CYP2c9-inh 0.075
CYP2c9-sub 0.187
CYP2d6-inh 0.977
CYP2d6-sub 0.876
CYP3a4-inh 0.886
CYP3a4-sub 0.677
CL 6.407
T12 0.042
hERG 0.044
Ames 0.024
ROA 0.92
SkinSen 0.041
Carcinogencity 0.842
EI 0.032
Respiratory 0.947
NR-Aromatase 0.839
Antiviral No
Prediction 0.565606