Chemoinformaics analysis of 2-methyl-6-methoxy-furano-benzoquinone


Molecular Weight 192.17 nRot 1
Heavy Atom Molecular Weight 184.106 nRig 12
Exact Molecular Weight 192.042 nRing 2
Solubility: LogS -2.914 nHRing 1
Solubility: LogP 1.555 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 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 5
No. of Oxygen atom 4 No. of Arom Bond 5
nHA 4 APOL 25.2423
nHD 0 BPOL 13.2337
QED 0.676
Synth 2.826
Natural Product Likeliness 1.705
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.405
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.588
MDCK 0.0000221
BBB 0.094
PPB 0.822322
VDSS 0.723
FU 0.104157
CYP1A2-inh 0.982
CYP1A2-sub 0.914
CYP2c19-inh 0.733
CYP2c19-sub 0.366
CYP2c9-inh 0.415
CYP2c9-sub 0.572
CYP2d6-inh 0.246
CYP2d6-sub 0.304
CYP3a4-inh 0.109
CYP3a4-sub 0.219
CL 7.079
T12 0.749
hERG 0.004
Ames 0.81
ROA 0.884
SkinSen 0.401
Carcinogencity 0.934
EI 0.753
Respiratory 0.84
NR-Aromatase 0.376
Antiviral No
Prediction 0.800883