Chemoinformaics analysis of Desmethylrocaglamide


Molecular Weight 491.54 nRot 6
Heavy Atom Molecular Weight 462.308 nRig 27
Exact Molecular Weight 491.194 nRing 5
Solubility: LogS -4.412 nHRing 1
Solubility: LogP 2.993 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 65 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 36 No. of Aromatic Carbocycles 3
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 29 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 18
No. of Oxygen atom 7 No. of Arom Bond 18
nHA 7 APOL 72.811
nHD 3 BPOL 37.475
QED 0.487
Synth 3.94
Natural Product Likeliness 1.304
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.886
Pgp-sub 0.025
HIA 0.011
CACO-2 -5.399
MDCK 0.0000323
BBB 0.38
PPB 0.902243
VDSS 1.303
FU 0.0429452
CYP1A2-inh 0.048
CYP1A2-sub 0.577
CYP2c19-inh 0.744
CYP2c19-sub 0.882
CYP2c9-inh 0.635
CYP2c9-sub 0.409
CYP2d6-inh 0.39
CYP2d6-sub 0.883
CYP3a4-inh 0.954
CYP3a4-sub 0.806
CL 8.712
T12 0.194
hERG 0.32
Ames 0.526
ROA 0.686
SkinSen 0.04
Carcinogencity 0.106
EI 0.01
Respiratory 0.794
NR-Aromatase 0.936
Antiviral Yes
Prediction 0.923582