Chemoinformaics analysis of 23-METHYLTETRACOSANOIC ACID


Molecular Weight 382.673 nRot 22
Heavy Atom Molecular Weight 332.273 nRig 14
Exact Molecular Weight 382.381 nRing 0
Solubility: LogS -3.376 nHRing 0
Solubility: LogP 3.779 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 77 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 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 1 APOL 76.6936
nHD 1 BPOL 51.0284
QED 0.64
Synth 2.016
Natural Product Likeliness 0.492
NR-PPAR-gamma 0.952
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.001
HIA 0.013
CACO-2 -4.842
MDCK 0.0000176
BBB 0.481
PPB 1.00223
VDSS 0.631
FU 0.00782975
CYP1A2-inh 0.984
CYP1A2-sub 0.136
CYP2c19-inh 0.785
CYP2c19-sub 0.068
CYP2c9-inh 0.8
CYP2c9-sub 0.881
CYP2d6-inh 0.891
CYP2d6-sub 0.707
CYP3a4-inh 0.663
CYP3a4-sub 0.166
CL 9.567
T12 0.756
hERG 0.024
Ames 0.851
ROA 0.914
SkinSen 0.94
Carcinogencity 0.626
EI 0.989
Respiratory 0.542
NR-Aromatase 0.778
Antiviral Yes
Prediction 0.568334