Chemoinformaics analysis of 1,11-TRIDECADIENE


Molecular Weight 180.335 nRot 9
Heavy Atom Molecular Weight 156.143 nRig 2
Exact Molecular Weight 180.188 nRing 0
Solubility: LogS -5.839 nHRing 0
Solubility: LogP 6.184 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 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 24 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 37.713
nHD 0 BPOL 24.077
QED 0.351
Synth 2.313
Natural Product Likeliness 1.388
NR-PPAR-gamma 0.05
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.539
MDCK 0.0000155
BBB 0.727
PPB 0.982176
VDSS 1.859
FU 0.0288882
CYP1A2-inh 0.953
CYP1A2-sub 0.206
CYP2c19-inh 0.665
CYP2c19-sub 0.144
CYP2c9-inh 0.426
CYP2c9-sub 0.927
CYP2d6-inh 0.278
CYP2d6-sub 0.72
CYP3a4-inh 0.623
CYP3a4-sub 0.102
CL 6.479
T12 0.183
hERG 0.011
Ames 0.025
ROA 0.022
SkinSen 0.957
Carcinogencity 0.096
EI 0.988
Respiratory 0.274
NR-Aromatase 0.021
Antiviral No
Prediction 0.564829