Chemoinformaics analysis of (5Z)-2,6,10-Trimethyl-5,9-undecadiene-1-ol


Molecular Weight 210.361 nRot 7
Heavy Atom Molecular Weight 184.153 nRig 2
Exact Molecular Weight 210.198 nRing 0
Solubility: LogS -3.801 nHRing 0
Solubility: LogP 4.259 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.5186
nHD 1 BPOL 26.0834
QED 0.628
Synth 3.112
Natural Product Likeliness 2.643
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.081
Pgp-sub 0.003
HIA 0.013
CACO-2 -4.402
MDCK 0.0000178
BBB 0.916
PPB 0.973734
VDSS 3.337
FU 0.0292878
CYP1A2-inh 0.626
CYP1A2-sub 0.511
CYP2c19-inh 0.15
CYP2c19-sub 0.635
CYP2c9-inh 0.094
CYP2c9-sub 0.847
CYP2d6-inh 0.039
CYP2d6-sub 0.439
CYP3a4-inh 0.054
CYP3a4-sub 0.191
CL 12.48
T12 0.764
hERG 0.026
Ames 0.002
ROA 0.01
SkinSen 0.931
Carcinogencity 0.159
EI 0.965
Respiratory 0.018
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.795206