Chemoinformaics analysis of 1-O-Formylmethyl rocaglate


Molecular Weight 520.534 nRot 8
Heavy Atom Molecular Weight 492.31 nRig 28
Exact Molecular Weight 520.173 nRing 5
Solubility: LogS -5.017 nHRing 1
Solubility: LogP 3.712 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 66 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 38 No. of Aromatic Carbocycles 3
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 9 No. of Arom Bond 18
nHA 9 APOL 74.3182
nHD 1 BPOL 40.2418
QED 0.353
Synth 4.163
Natural Product Likeliness 1.542
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.815
Pgp-sub 0.002
HIA 0.011
CACO-2 -5.189
MDCK 0.0000409
BBB 0.852
PPB 0.814655
VDSS 1.924
FU 0.106344
CYP1A2-inh 0.068
CYP1A2-sub 0.779
CYP2c19-inh 0.868
CYP2c19-sub 0.778
CYP2c9-inh 0.886
CYP2c9-sub 0.577
CYP2d6-inh 0.259
CYP2d6-sub 0.879
CYP3a4-inh 0.977
CYP3a4-sub 0.899
CL 8.826
T12 0.164
hERG 0.278
Ames 0.785
ROA 0.602
SkinSen 0.025
Carcinogencity 0.311
EI 0.012
Respiratory 0.774
NR-Aromatase 0.89
Antiviral Yes
Prediction 0.901869