Chemoinformaics analysis of TRIDEC-1-ENE-3-5-7-9-11-PENTAYNE


Molecular Weight 162.191 nRot 0
Heavy Atom Molecular Weight 156.143 nRig 6
Exact Molecular Weight 162.047 nRing 0
Solubility: LogS -5.323 nHRing 0
Solubility: LogP 4.947 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 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 6 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 25.7108
nHD 0 BPOL 6.01924
QED 0.47
Synth 4.416
Natural Product Likeliness 2.028
NR-PPAR-gamma 0.87
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.03
Pgp-sub 0
HIA 0.966
CACO-2 -4.376
MDCK 0.000153708
BBB 0
PPB 1.05702
VDSS 1.244
FU 0.0295244
CYP1A2-inh 0.977
CYP1A2-sub 0.124
CYP2c19-inh 0.839
CYP2c19-sub 0.52
CYP2c9-inh 0.755
CYP2c9-sub 0.945
CYP2d6-inh 0.039
CYP2d6-sub 0.502
CYP3a4-inh 0.609
CYP3a4-sub 0.201
CL 7.227
T12 0.077
hERG 0
Ames 0.389
ROA 0.866
SkinSen 0.979
Carcinogencity 0.296
EI 0.986
Respiratory 0.55
NR-Aromatase 0.978
Antiviral No
Prediction 0.666352