Chemoinformaics analysis of Monodemalonylmonardaein


Molecular Weight 827.721 nRot 13
Heavy Atom Molecular Weight 788.409 nRig 39
Exact Molecular Weight 827.203 nRing 6
Solubility: LogS -3.707 nHRing 3
Solubility: LogP 1.654 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 4
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 98 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 59 No. of Aromatic Carbocycles 3
nHetero 20 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 39 No. of Saturated Hetero Cycles 2
No. of Carbon atom 39 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 22
No. of Oxygen atom 20 No. of Arom Bond 23
nHA 18 APOL 107.175
nHD 10 BPOL 53.8811
QED 0.037
Synth 5.303
Natural Product Likeliness 1.284
NR-PPAR-gamma 0.974
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.994
HIA 0.779
CACO-2 -6.79
MDCK 0.0000276
BBB 0.069
PPB 0.938494
VDSS 0.613
FU 0.0859529
CYP1A2-inh 0.026
CYP1A2-sub 0.005
CYP2c19-inh 0.024
CYP2c19-sub 0.045
CYP2c9-inh 0.003
CYP2c9-sub 0.855
CYP2d6-inh 0.015
CYP2d6-sub 0.13
CYP3a4-inh 0.043
CYP3a4-sub 0.003
CL 1.595
T12 0.906
hERG 0.073
Ames 0.382
ROA 0.071
SkinSen 0.093
Carcinogencity 0.236
EI 0.011
Respiratory 0.006
NR-Aromatase 0.548
Antiviral Yes
Prediction 0.810405