Chemoinformaics analysis of 17-Pentatriacontene


Molecular Weight 490.945 nRot 31
Heavy Atom Molecular Weight 420.385 nRig 6
Exact Molecular Weight 490.548 nRing 0
Solubility: LogS -0.011 nHRing 0
Solubility: LogP 1.733 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 105 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 70 No. of Saturated Hetero Cycles 0
No. of Carbon atom 35 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 105.126
nHD 0 BPOL 70.2245
QED 0.617
Synth 2.494
Natural Product Likeliness -0.877
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.005
HIA 0.004
CACO-2 -4.487
MDCK 0.0000307
BBB 0.816
PPB 0.388985
VDSS 1.671
FU 0.55464
CYP1A2-inh 0.9
CYP1A2-sub 0.776
CYP2c19-inh 0.132
CYP2c19-sub 0.578
CYP2c9-inh 0.074
CYP2c9-sub 0.279
CYP2d6-inh 0.022
CYP2d6-sub 0.343
CYP3a4-inh 0.213
CYP3a4-sub 0.432
CL 10.795
T12 0.731
hERG 0.031
Ames 0.004
ROA 0.223
SkinSen 0.913
Carcinogencity 0.17
EI 0.74
Respiratory 0.799
NR-Aromatase 0.036
Antiviral No
Prediction 0.575843