Chemoinformaics analysis of 2-(3-METHYLBUT-2-ENYL)NAPHTHALENE-1,4-DIONE


Molecular Weight 226.275 nRot 2
Heavy Atom Molecular Weight 212.163 nRig 12
Exact Molecular Weight 226.099 nRing 2
Solubility: LogS -4.654 nHRing 0
Solubility: LogP 3.986 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 35.9891
nHD 0 BPOL 15.7809
QED 0.669
Synth 3.854
Natural Product Likeliness 3.253
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0
HIA 0.003
CACO-2 -4.538
MDCK 0.0000136
BBB 0.978
PPB 0.744252
VDSS 0.953
FU 0.321177
CYP1A2-inh 0.149
CYP1A2-sub 0.518
CYP2c19-inh 0.095
CYP2c19-sub 0.852
CYP2c9-inh 0.276
CYP2c9-sub 0.681
CYP2d6-inh 0.007
CYP2d6-sub 0.865
CYP3a4-inh 0.055
CYP3a4-sub 0.231
CL 8.772
T12 0.122
hERG 0.006
Ames 0.019
ROA 0.078
SkinSen 0.076
Carcinogencity 0.029
EI 0.833
Respiratory 0.871
NR-Aromatase 0.02
Antiviral Yes
Prediction 0.624693