Chemoinformaics analysis of cis-13-Eicosenoic acid


Molecular Weight 310.522 nRot 17
Heavy Atom Molecular Weight 272.218 nRig 2
Exact Molecular Weight 310.287 nRing 0
Solubility: LogS -3.238 nHRing 0
Solubility: LogP 7.036 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 60 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 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 60.3421
nHD 1 BPOL 38.9899
QED 0.234
Synth 2.063
Natural Product Likeliness 0.79
NR-PPAR-gamma 0.978
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.043
CACO-2 -5.073
MDCK 0.0000319
BBB 0.013
PPB 0.998495
VDSS 0.933
FU 0.00500427
CYP1A2-inh 0.24
CYP1A2-sub 0.193
CYP2c19-inh 0.253
CYP2c19-sub 0.067
CYP2c9-inh 0.138
CYP2c9-sub 0.992
CYP2d6-inh 0.021
CYP2d6-sub 0.154
CYP3a4-inh 0.082
CYP3a4-sub 0.018
CL 2.645
T12 0.767
hERG 0.082
Ames 0.013
ROA 0.031
SkinSen 0.949
Carcinogencity 0.071
EI 0.967
Respiratory 0.889
NR-Aromatase 0.105
Antiviral No
Prediction 0.564986