Chemoinformaics analysis of flavin adenine dinucleotide


Molecular Weight 785.557 nRot 13
Heavy Atom Molecular Weight 752.293 nRig 38
Exact Molecular Weight 785.157 nRing 6
Solubility: LogS -3.684 nHRing 5
Solubility: LogP -2.88 No. of Aliphatic Rings 3
Acid Count 2 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 86 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 53 No. of Aromatic Carbocycles 1
nHetero 26 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 33 No. of Saturated Hetero Cycles 1
No. of Carbon atom 27 No. of Saturated Rings 1
No. of Nitrogen atom 9 No. of Arom Atom 23
No. of Oxygen atom 15 No. of Arom Bond 25
nHA 21 APOL 96.2842
nHD 9 BPOL 68.3218
QED 0.046
Synth 6.046
Natural Product Likeliness 0.385
NR-PPAR-gamma 0.013
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.986
HIA 0.985
CACO-2 -6.44
MDCK 0.00000372
BBB 0.857
PPB 0.667166
VDSS 0.598
FU 0.373445
CYP1A2-inh 0.001
CYP1A2-sub 0.233
CYP2c19-inh 0.024
CYP2c19-sub 0.025
CYP2c9-inh 0
CYP2c9-sub 0.267
CYP2d6-inh 0.008
CYP2d6-sub 0.033
CYP3a4-inh 0.006
CYP3a4-sub 0.003
CL 1.5
T12 0.771
hERG 0.083
Ames 0.043
ROA 0.125
SkinSen 0.043
Carcinogencity 0.154
EI 0.004
Respiratory 0.846
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.6213