Chemoinformaics analysis of trans-6-Tridecene


Molecular Weight 182.351 nRot 9
Heavy Atom Molecular Weight 156.143 nRig 1
Exact Molecular Weight 182.203 nRing 0
Solubility: LogS -6.448 nHRing 0
Solubility: LogP 6.284 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 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 39.0466
nHD 0 BPOL 26.0834
QED 0.344
Synth 1.921
Natural Product Likeliness 0.992
NR-PPAR-gamma 0.028
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.561
MDCK 0.0000154
BBB 0.365
PPB 0.992097
VDSS 4.777
FU 0.0162651
CYP1A2-inh 0.883
CYP1A2-sub 0.283
CYP2c19-inh 0.567
CYP2c19-sub 0.157
CYP2c9-inh 0.347
CYP2c9-sub 0.95
CYP2d6-inh 0.423
CYP2d6-sub 0.305
CYP3a4-inh 0.312
CYP3a4-sub 0.076
CL 3.245
T12 0.425
hERG 0.092
Ames 0.003
ROA 0.024
SkinSen 0.933
Carcinogencity 0.039
EI 0.952
Respiratory 0.215
NR-Aromatase 0.018
Antiviral Yes
Prediction 0.558128