Chemoinformaics analysis of trans,trans-2,8-Decadiene


Molecular Weight 138.254 nRot 5
Heavy Atom Molecular Weight 120.11 nRig 2
Exact Molecular Weight 138.141 nRing 0
Solubility: LogS -4.225 nHRing 0
Solubility: LogP 4.095 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 28.7023
nHD 0 BPOL 18.0577
QED 0.401
Synth 2.686
Natural Product Likeliness 1.373
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.012
CACO-2 -4.481
MDCK 0.0000234
BBB 0.21
PPB 0.998996
VDSS 5.666
FU 0.0229256
CYP1A2-inh 0.949
CYP1A2-sub 0.548
CYP2c19-inh 0.462
CYP2c19-sub 0.224
CYP2c9-inh 0.139
CYP2c9-sub 0.915
CYP2d6-inh 0.395
CYP2d6-sub 0.615
CYP3a4-inh 0.083
CYP3a4-sub 0.129
CL 5.189
T12 0.355
hERG 0.014
Ames 0.003
ROA 0.005
SkinSen 0.936
Carcinogencity 0.037
EI 0.987
Respiratory 0.09
NR-Aromatase 0.009
Antiviral No
Prediction 0.935092