Chemoinformaics analysis of o-Methylflavinantine


Molecular Weight 341.407 nRot 3
Heavy Atom Molecular Weight 318.223 nRig 21
Exact Molecular Weight 341.163 nRing 4
Solubility: LogS -3.479 nHRing 1
Solubility: LogP 1.705 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 48 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 53.0442
nHD 0 BPOL 30.8598
QED 0.846
Synth 4.464
Natural Product Likeliness 1.202
NR-PPAR-gamma 0.326
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.977
Pgp-sub 0.006
HIA 0.011
CACO-2 -4.943
MDCK 0.0000266
BBB 0.797
PPB 0.810495
VDSS 1.127
FU 0.208426
CYP1A2-inh 0.031
CYP1A2-sub 0.823
CYP2c19-inh 0.522
CYP2c19-sub 0.932
CYP2c9-inh 0.193
CYP2c9-sub 0.384
CYP2d6-inh 0.007
CYP2d6-sub 0.681
CYP3a4-inh 0.501
CYP3a4-sub 0.93
CL 9.841
T12 0.642
hERG 0.051
Ames 0.028
ROA 0.444
SkinSen 0.15
Carcinogencity 0.382
EI 0.011
Respiratory 0.975
NR-Aromatase 0.81
Antiviral Yes
Prediction 0.609819