Chemoinformaics analysis of Tritriacontane-12,14-dione


Molecular Weight 492.873 nRot 30
Heavy Atom Molecular Weight 428.361 nRig 2
Exact Molecular Weight 492.491 nRing 0
Solubility: LogS -6.657 nHRing 0
Solubility: LogP 12.052 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 99 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 64 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 2 No. of Arom Bond 0
nHA 2 APOL 99.3888
nHD 0 BPOL 65.9412
QED 0.074
Synth 1.919
Natural Product Likeliness 0.397
NR-PPAR-gamma 0.966
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.007
CACO-2 -5.398
MDCK 0.00000401
BBB 0.002
PPB 0.972517
VDSS 1.772
FU 0.00538582
CYP1A2-inh 0.033
CYP1A2-sub 0.14
CYP2c19-inh 0.108
CYP2c19-sub 0.04
CYP2c9-inh 0.03
CYP2c9-sub 0.986
CYP2d6-inh 0.032
CYP2d6-sub 0.011
CYP3a4-inh 0.196
CYP3a4-sub 0.014
CL 5.101
T12 0.166
hERG 0.409
Ames 0.009
ROA 0.01
SkinSen 0.967
Carcinogencity 0.024
EI 0.916
Respiratory 0.977
NR-Aromatase 0.037
Antiviral No
Prediction 0.542542