Chemoinformaics analysis of 2(3H)-Benzofuranone, 3,3-dimethyl-


Molecular Weight 162.188 nRot 0
Heavy Atom Molecular Weight 152.108 nRig 11
Exact Molecular Weight 162.068 nRing 2
Solubility: LogS -3.047 nHRing 1
Solubility: LogP 2.674 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 24.9719
nHD 0 BPOL 12.6361
QED 0.43
Synth 2.348
Natural Product Likeliness 0.971
NR-PPAR-gamma 0.324
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.01
Pgp-sub 0.003
HIA 0.006
CACO-2 -4.61
MDCK 0.0000334
BBB 0.393
PPB 0.863015
VDSS 0.346
FU 0.220542
CYP1A2-inh 0.961
CYP1A2-sub 0.516
CYP2c19-inh 0.824
CYP2c19-sub 0.788
CYP2c9-inh 0.322
CYP2c9-sub 0.691
CYP2d6-inh 0.015
CYP2d6-sub 0.554
CYP3a4-inh 0.035
CYP3a4-sub 0.409
CL 4.172
T12 0.348
hERG 0.005
Ames 0.055
ROA 0.108
SkinSen 0.864
Carcinogencity 0.805
EI 0.911
Respiratory 0.243
NR-Aromatase 0.027
Antiviral No
Prediction 0.871106