Chemoinformaics analysis of 19,19-Dimethyl_Eicosa-8,11-Dienoic acid


Molecular Weight 336.56 nRot 15
Heavy Atom Molecular Weight 296.24 nRig 3
Exact Molecular Weight 336.303 nRing 0
Solubility: LogS -6.251 nHRing 0
Solubility: LogP 7.965 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 64 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 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 65.0157
nHD 1 BPOL 40.9963
QED 0.251
Synth 2.501
Natural Product Likeliness 0.934
NR-PPAR-gamma 0.982
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.008
CACO-2 -4.677
MDCK 0.0000111
BBB 0.12
PPB 0.995313
VDSS 0.808
FU 0.0166724
CYP1A2-inh 0.161
CYP1A2-sub 0.176
CYP2c19-inh 0.205
CYP2c19-sub 0.066
CYP2c9-inh 0.3
CYP2c9-sub 0.995
CYP2d6-inh 0.007
CYP2d6-sub 0.118
CYP3a4-inh 0.161
CYP3a4-sub 0.019
CL 2.837
T12 0.443
hERG 0.01
Ames 0.01
ROA 0.006
SkinSen 0.963
Carcinogencity 0.095
EI 0.962
Respiratory 0.797
NR-Aromatase 0.332
Antiviral Yes
Prediction 0.568357