Chemoinformaics analysis of 4-AMINO-4-CARBOXYCHROMAN-2-ONE


Molecular Weight 207.185 nRot 1
Heavy Atom Molecular Weight 198.113 nRig 13
Exact Molecular Weight 207.053 nRing 2
Solubility: LogS -1.093 nHRing 1
Solubility: LogP -0.801 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 27.0091
nHD 2 BPOL 11.9309
QED 0.508
Synth 3.21
Natural Product Likeliness 0.89
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.045
HIA 0.007
CACO-2 -5.699
MDCK 0.00103417
BBB 0.413
PPB 0.157895
VDSS 0.242
FU 0.805976
CYP1A2-inh 0.027
CYP1A2-sub 0.096
CYP2c19-inh 0.02
CYP2c19-sub 0.126
CYP2c9-inh 0.011
CYP2c9-sub 0.28
CYP2d6-inh 0.003
CYP2d6-sub 0.188
CYP3a4-inh 0.011
CYP3a4-sub 0.212
CL 2.391
T12 0.835
hERG 0.003
Ames 0.046
ROA 0.367
SkinSen 0.135
Carcinogencity 0.136
EI 0.103
Respiratory 0.092
NR-Aromatase 0.007
Antiviral No
Prediction 0.91611