Chemoinformaics analysis of TETRACOSANEDIOIC-ACID


Molecular Weight 398.628 nRot 23
Heavy Atom Molecular Weight 352.26 nRig 2
Exact Molecular Weight 398.34 nRing 0
Solubility: LogS -3.691 nHRing 0
Solubility: LogP 8.461 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 74 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 2 APOL 73.9605
nHD 2 BPOL 47.8835
QED 0.173
Synth 1.487
Natural Product Likeliness 0.201
NR-PPAR-gamma 0.983
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.018
CACO-2 -5.394
MDCK 0.0000219
BBB 0.002
PPB 0.987028
VDSS 0.762
FU 0.00396854
CYP1A2-inh 0.099
CYP1A2-sub 0.137
CYP2c19-inh 0.063
CYP2c19-sub 0.057
CYP2c9-inh 0.076
CYP2c9-sub 0.998
CYP2d6-inh 0.004
CYP2d6-sub 0.028
CYP3a4-inh 0.007
CYP3a4-sub 0.003
CL 1.749
T12 0.611
hERG 0.038
Ames 0.004
ROA 0.007
SkinSen 0.93
Carcinogencity 0.06
EI 0.951
Respiratory 0.852
NR-Aromatase 0.107
Antiviral No
Prediction 0.532304