Chemoinformaics analysis of (Z,Z)-Heptadeca-1,8,11-triene


Molecular Weight 234.427 nRot 12
Heavy Atom Molecular Weight 204.187 nRig 3
Exact Molecular Weight 234.235 nRing 0
Solubility: LogS -3.458 nHRing 0
Solubility: LogP 5.533 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 48.3938
nHD 0 BPOL 30.0962
QED 0.278
Synth 2.495
Natural Product Likeliness 1.323
NR-PPAR-gamma 0.343
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.02
CACO-2 -4.856
MDCK 0.0000379
BBB 0.651
PPB 0.992545
VDSS 3.271
FU 0.0066265
CYP1A2-inh 0.583
CYP1A2-sub 0.524
CYP2c19-inh 0.533
CYP2c19-sub 0.182
CYP2c9-inh 0.356
CYP2c9-sub 0.938
CYP2d6-inh 0.729
CYP2d6-sub 0.934
CYP3a4-inh 0.792
CYP3a4-sub 0.128
CL 4.877
T12 0.91
hERG 0.108
Ames 0.265
ROA 0.024
SkinSen 0.971
Carcinogencity 0.334
EI 0.984
Respiratory 0.925
NR-Aromatase 0.026
Antiviral Yes
Prediction 0.700449