Chemoinformaics analysis of 28-HYDROXY-OCTACOSANOIC-ACID


Molecular Weight 440.753 nRot 27
Heavy Atom Molecular Weight 384.305 nRig 1
Exact Molecular Weight 440.423 nRing 0
Solubility: LogS -5.822 nHRing 0
Solubility: LogP 10.263 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 87 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 86.5064
nHD 2 BPOL 57.0476
QED 0.125
Synth 1.722
Natural Product Likeliness 0.316
NR-PPAR-gamma 0.966
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.01
CACO-2 -5.274
MDCK 0.00000597
BBB 0.004
PPB 0.977121
VDSS 1.458
FU 0.00625411
CYP1A2-inh 0.072
CYP1A2-sub 0.131
CYP2c19-inh 0.114
CYP2c19-sub 0.041
CYP2c9-inh 0.033
CYP2c9-sub 0.996
CYP2d6-inh 0.009
CYP2d6-sub 0.014
CYP3a4-inh 0.061
CYP3a4-sub 0.004
CL 3.315
T12 0.19
hERG 0.236
Ames 0.004
ROA 0.006
SkinSen 0.968
Carcinogencity 0.028
EI 0.908
Respiratory 0.823
NR-Aromatase 0.163
Antiviral No
Prediction 0.615693