Chemoinformaics analysis of octadeca-2,9-dienoic-acid


Molecular Weight 480.378 nRot 4
Heavy Atom Molecular Weight 460.218 nRig 12
Exact Molecular Weight 480.09 nRing 4
Solubility: LogS -4.033 nHRing 2
Solubility: LogP 3.658 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 13 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 13 No. of Arom Bond 17
nHA 13 APOL 58.8319
nHD 9 BPOL 26.1401
QED 0.704
Synth 4.129
Natural Product Likeliness 2.912
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0
HIA 0.004
CACO-2 -4.516
MDCK 0.000013
BBB 0.864
PPB 0.903159
VDSS 2.719
FU 0.0325327
CYP1A2-inh 0.167
CYP1A2-sub 0.516
CYP2c19-inh 0.038
CYP2c19-sub 0.6
CYP2c9-inh 0.082
CYP2c9-sub 0.611
CYP2d6-inh 0.004
CYP2d6-sub 0.883
CYP3a4-inh 0.232
CYP3a4-sub 0.4
CL 11.09
T12 0.205
hERG 0.027
Ames 0.013
ROA 0.018
SkinSen 0.071
Carcinogencity 0.729
EI 0.592
Respiratory 0.845
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.86646