Chemoinformaics analysis of Anisole, p-undecyl-


Molecular Weight 262.437 nRot 11
Heavy Atom Molecular Weight 232.197 nRig 6
Exact Molecular Weight 262.23 nRing 1
Solubility: LogS -6.895 nHRing 0
Solubility: LogP 7.262 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 50.8658
nHD 0 BPOL 31.8322
QED 0.46
Synth 1.531
Natural Product Likeliness 0.073
NR-PPAR-gamma 0.037
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.662
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.688
MDCK 0.0000111
BBB 0.252
PPB 0.984239
VDSS 2.877
FU 0.0105718
CYP1A2-inh 0.611
CYP1A2-sub 0.364
CYP2c19-inh 0.628
CYP2c19-sub 0.276
CYP2c9-inh 0.277
CYP2c9-sub 0.943
CYP2d6-inh 0.548
CYP2d6-sub 0.809
CYP3a4-inh 0.469
CYP3a4-sub 0.199
CL 6.068
T12 0.084
hERG 0.39
Ames 0.011
ROA 0.029
SkinSen 0.956
Carcinogencity 0.041
EI 0.988
Respiratory 0.19
NR-Aromatase 0.112
Antiviral Yes
Prediction 0.664587