Chemoinformaics analysis of 10-bromo-7-hydroxy-11-iodolaurene


Molecular Weight 421.116 nRot 1
Heavy Atom Molecular Weight 402.972 nRig 12
Exact Molecular Weight 419.959 nRing 2
Solubility: LogS -5.917 nHRing 0
Solubility: LogP 5.088 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 46.2543
nHD 1 BPOL 23.1177
QED 0.482
Synth 4.164
Natural Product Likeliness 1.519
NR-PPAR-gamma 0.955
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.234
Pgp-sub 0
HIA 0.086
CACO-2 -4.692
MDCK 0.0000194
BBB 0.631
PPB 0.986651
VDSS 3.443
FU 0.0215668
CYP1A2-inh 0.921
CYP1A2-sub 0.898
CYP2c19-inh 0.565
CYP2c19-sub 0.768
CYP2c9-inh 0.583
CYP2c9-sub 0.837
CYP2d6-inh 0.601
CYP2d6-sub 0.902
CYP3a4-inh 0.469
CYP3a4-sub 0.474
CL 5.732
T12 0.136
hERG 0.009
Ames 0.02
ROA 0.47
SkinSen 0.536
Carcinogencity 0.064
EI 0.92
Respiratory 0.922
NR-Aromatase 0.455
Antiviral Yes
Prediction 0.653014