Chemoinformaics analysis of Mundulea flavanone B


Molecular Weight 354.402 nRot 4
Heavy Atom Molecular Weight 332.226 nRig 19
Exact Molecular Weight 354.147 nRing 3
Solubility: LogS -3.642 nHRing 1
Solubility: LogP 5.064 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 53.7494
nHD 2 BPOL 26.4106
QED 0.8
Synth 3.164
Natural Product Likeliness 2.14
NR-PPAR-gamma 0.893
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.05
Pgp-sub 0.032
HIA 0.006
CACO-2 -4.676
MDCK 0.0000146
BBB 0.035
PPB 0.954005
VDSS 0.795
FU 0.0590017
CYP1A2-inh 0.551
CYP1A2-sub 0.853
CYP2c19-inh 0.958
CYP2c19-sub 0.221
CYP2c9-inh 0.914
CYP2c9-sub 0.959
CYP2d6-inh 0.891
CYP2d6-sub 0.753
CYP3a4-inh 0.718
CYP3a4-sub 0.219
CL 15.882
T12 0.216
hERG 0.052
Ames 0.05
ROA 0.737
SkinSen 0.788
Carcinogencity 0.384
EI 0.659
Respiratory 0.921
NR-Aromatase 0.518
Antiviral Yes
Prediction 0.565558