Chemoinformaics analysis of 1,3,12-Nonadecatriene


Molecular Weight 262.481 nRot 14
Heavy Atom Molecular Weight 228.209 nRig 3
Exact Molecular Weight 262.266 nRing 0
Solubility: LogS -6.959 nHRing 0
Solubility: LogP 8.167 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 54.401
nHD 0 BPOL 34.109
QED 0.18
Synth 2.488
Natural Product Likeliness 1.332
NR-PPAR-gamma 0.192
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.012
Pgp-sub 0.008
HIA 0.003
CACO-2 -4.743
MDCK 0.00000837
BBB 0.332
PPB 0.982458
VDSS 4.119
FU 0.0153227
CYP1A2-inh 0.729
CYP1A2-sub 0.196
CYP2c19-inh 0.489
CYP2c19-sub 0.169
CYP2c9-inh 0.236
CYP2c9-sub 0.956
CYP2d6-inh 0.453
CYP2d6-sub 0.739
CYP3a4-inh 0.67
CYP3a4-sub 0.1
CL 3.911
T12 0.085
hERG 0.032
Ames 0.12
ROA 0.03
SkinSen 0.985
Carcinogencity 0.479
EI 0.952
Respiratory 0.759
NR-Aromatase 0.685
Antiviral Yes
Prediction 0.574428