Chemoinformaics analysis of (5E,7E)-dodeca-5,7-diene


Molecular Weight 166.308 nRot 7
Heavy Atom Molecular Weight 144.132 nRig 2
Exact Molecular Weight 166.172 nRing 0
Solubility: LogS -3.665 nHRing 0
Solubility: LogP 4.287 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 34.7094
nHD 0 BPOL 22.0706
QED 0.386
Synth 2.457
Natural Product Likeliness 1.306
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.449
MDCK 0.0000255
BBB 0.742
PPB 0.95322
VDSS 1.094
FU 0.0386287
CYP1A2-inh 0.952
CYP1A2-sub 0.858
CYP2c19-inh 0.778
CYP2c19-sub 0.866
CYP2c9-inh 0.492
CYP2c9-sub 0.983
CYP2d6-inh 0.84
CYP2d6-sub 0.927
CYP3a4-inh 0.582
CYP3a4-sub 0.172
CL 3.846
T12 0.268
hERG 0.225
Ames 0.017
ROA 0.026
SkinSen 0.931
Carcinogencity 0.146
EI 0.983
Respiratory 0.725
NR-Aromatase 0.005
Antiviral No
Prediction 0.756214