Chemoinformaics analysis of N-HENTRIACONTAN-4-ONE-10-OL


Molecular Weight 466.835 nRot 28
Heavy Atom Molecular Weight 404.339 nRig 1
Exact Molecular Weight 466.475 nRing 0
Solubility: LogS -6.949 nHRing 0
Solubility: LogP 10.796 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 95 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 62 No. of Saturated Hetero Cycles 0
No. of Carbon atom 31 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 94.7152
nHD 1 BPOL 63.0668
QED 0.116
Synth 2.619
Natural Product Likeliness 0.623
NR-PPAR-gamma 0.849
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.075
HIA 0.005
CACO-2 -5.16
MDCK 0.00000582
BBB 0.003
PPB 0.973343
VDSS 1.738
FU 0.00812879
CYP1A2-inh 0.046
CYP1A2-sub 0.147
CYP2c19-inh 0.092
CYP2c19-sub 0.047
CYP2c9-inh 0.031
CYP2c9-sub 0.976
CYP2d6-inh 0.082
CYP2d6-sub 0.049
CYP3a4-inh 0.174
CYP3a4-sub 0.013
CL 5.714
T12 0.113
hERG 0.454
Ames 0.004
ROA 0.004
SkinSen 0.962
Carcinogencity 0.016
EI 0.899
Respiratory 0.834
NR-Aromatase 0.1
Antiviral No
Prediction 0.547679