Chemoinformaics analysis of desfuranoazadiradione


Molecular Weight 384.516 nRot 1
Heavy Atom Molecular Weight 352.26 nRig 23
Exact Molecular Weight 384.23 nRing 4
Solubility: LogS -4.606 nHRing 0
Solubility: LogP 2.86 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 60 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 64.6254
nHD 0 BPOL 36.4426
QED 0.628
Synth 4.774
Natural Product Likeliness 3.292
NR-PPAR-gamma 0.927
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.999
Pgp-sub 0
HIA 0.007
CACO-2 -4.939
MDCK 0.0000199
BBB 0.629
PPB 0.86297
VDSS 0.804
FU 0.210105
CYP1A2-inh 0.006
CYP1A2-sub 0.647
CYP2c19-inh 0.154
CYP2c19-sub 0.899
CYP2c9-inh 0.139
CYP2c9-sub 0.083
CYP2d6-inh 0.048
CYP2d6-sub 0.063
CYP3a4-inh 0.6
CYP3a4-sub 0.893
CL 4.524
T12 0.205
hERG 0.025
Ames 0.009
ROA 0.299
SkinSen 0.07
Carcinogencity 0.702
EI 0.057
Respiratory 0.973
NR-Aromatase 0.632
Antiviral No
Prediction 0.544913