Chemoinformaics analysis of Undeca-1,3,5-triene


Molecular Weight 150.265 nRot 6
Heavy Atom Molecular Weight 132.121 nRig 3
Exact Molecular Weight 150.141 nRing 0
Solubility: LogS -3.218 nHRing 0
Solubility: LogP 3.528 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 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 11 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 30.3723
nHD 0 BPOL 18.0577
QED 0.398
Synth 2.76
Natural Product Likeliness 2.391
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.473
MDCK 0.0000201
BBB 0.951
PPB 0.841262
VDSS 0.995
FU 0.156776
CYP1A2-inh 0.866
CYP1A2-sub 0.749
CYP2c19-inh 0.624
CYP2c19-sub 0.893
CYP2c9-inh 0.241
CYP2c9-sub 0.98
CYP2d6-inh 0.888
CYP2d6-sub 0.934
CYP3a4-inh 0.227
CYP3a4-sub 0.184
CL 3.414
T12 0.24
hERG 0.02
Ames 0.443
ROA 0.047
SkinSen 0.95
Carcinogencity 0.642
EI 0.993
Respiratory 0.939
NR-Aromatase 0.004
Antiviral No
Prediction 0.853454