Chemoinformaics analysis of RUBROFUSARIN-GENTIOBIOSIDE


Molecular Weight 596.538 nRot 7
Heavy Atom Molecular Weight 564.282 nRig 29
Exact Molecular Weight 596.174 nRing 5
Solubility: LogS -2.954 nHRing 3
Solubility: LogP -0.679 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 74 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 15 No. of Arom Bond 16
nHA 15 APOL 78.4574
nHD 8 BPOL 43.3866
QED 0.137
Synth 4.779
Natural Product Likeliness 1.832
NR-PPAR-gamma 0.952
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.991
HIA 0.977
CACO-2 -6.298
MDCK 0.000111336
BBB 0.436
PPB 0.615727
VDSS 0.576
FU 0.277577
CYP1A2-inh 0.006
CYP1A2-sub 0.072
CYP2c19-inh 0.006
CYP2c19-sub 0.454
CYP2c9-inh 0
CYP2c9-sub 0.259
CYP2d6-inh 0.002
CYP2d6-sub 0.183
CYP3a4-inh 0.003
CYP3a4-sub 0.005
CL 1.263
T12 0.272
hERG 0.033
Ames 0.576
ROA 0.025
SkinSen 0.024
Carcinogencity 0.186
EI 0.007
Respiratory 0.013
NR-Aromatase 0.748
Antiviral Yes
Prediction 0.74112