Chemoinformaics analysis of 11,13-dihydroxy-9E-tetracosenoic acid


Molecular Weight 770.998 nRot 9
Heavy Atom Molecular Weight 700.438 nRig 37
Exact Molecular Weight 770.482 nRing 6
Solubility: LogS -4.018 nHRing 2
Solubility: LogP 5.137 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 124 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 54 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 70 No. of Saturated Hetero Cycles 2
No. of Carbon atom 41 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 13 No. of Arom Bond 0
nHA 13 APOL 125.572
nHD 9 BPOL 77.1685
QED 0.163
Synth 3.963
Natural Product Likeliness 0.965
NR-PPAR-gamma 0.002
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.998
Pgp-sub 0.021
HIA 0.005
CACO-2 -6.028
MDCK 0.0000332
BBB 0.077
PPB 0.485562
VDSS 1.272
FU 0.391128
CYP1A2-inh 0.017
CYP1A2-sub 0.989
CYP2c19-inh 0.032
CYP2c19-sub 0.98
CYP2c9-inh 0.003
CYP2c9-sub 0.8
CYP2d6-inh 0
CYP2d6-sub 0.974
CYP3a4-inh 0.083
CYP3a4-sub 0.964
CL 8.353
T12 0.255
hERG 0.952
Ames 0.053
ROA 0.183
SkinSen 0.277
Carcinogencity 0.01
EI 0.003
Respiratory 0.631
NR-Aromatase 0.439
Antiviral Yes
Prediction 0.841562