Chemoinformaics analysis of nor-ketoagarofuran


Molecular Weight 235.239 nRot 1
Heavy Atom Molecular Weight 222.135 nRig 12
Exact Molecular Weight 235.084 nRing 2
Solubility: LogS -3.316 nHRing 1
Solubility: LogP 1.63 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 33.0163
nHD 1 BPOL 18.8197
QED 0.805
Synth 2.642
Natural Product Likeliness 0.852
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.01
Pgp-sub 0.001
HIA 0.068
CACO-2 -4.611
MDCK 0.0000418
BBB 0.988
PPB 0.778783
VDSS 0.624
FU 0.252374
CYP1A2-inh 0.933
CYP1A2-sub 0.647
CYP2c19-inh 0.456
CYP2c19-sub 0.697
CYP2c9-inh 0.29
CYP2c9-sub 0.796
CYP2d6-inh 0.022
CYP2d6-sub 0.569
CYP3a4-inh 0.046
CYP3a4-sub 0.279
CL 6.691
T12 0.785
hERG 0.012
Ames 0.392
ROA 0.975
SkinSen 0.193
Carcinogencity 0.496
EI 0.014
Respiratory 0.399
NR-Aromatase 0.011
Antiviral Yes
Prediction 0.569552