Chemoinformaics analysis of TRITRIACONTAN-3-ONE


Molecular Weight 478.89 nRot 30
Heavy Atom Molecular Weight 412.362 nRig 49
Exact Molecular Weight 478.511 nRing 0
Solubility: LogS -4.556 nHRing 0
Solubility: LogP 4.476 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 100 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 66 No. of Saturated Hetero Cycles 0
No. of Carbon atom 33 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 99.9203
nHD 0 BPOL 67.0797
QED 0.144
Synth 7.21
Natural Product Likeliness 1.587
NR-PPAR-gamma 0.104
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.334
Pgp-sub 0.971
HIA 0.958
CACO-2 -5.29
MDCK 0.0000155
BBB 0.232
PPB 0.82699
VDSS 1.558
FU 0.122237
CYP1A2-inh 0.003
CYP1A2-sub 0.983
CYP2c19-inh 0.054
CYP2c19-sub 0.937
CYP2c9-inh 0.113
CYP2c9-sub 0.358
CYP2d6-inh 0.946
CYP2d6-sub 0.862
CYP3a4-inh 0.928
CYP3a4-sub 0.937
CL 2.635
T12 0.001
hERG 0.798
Ames 0.062
ROA 0.996
SkinSen 0.008
Carcinogencity 0.779
EI 0.005
Respiratory 0.965
NR-Aromatase 0.213
Antiviral No
Prediction 0.608087