Chemoinformaics analysis of METHYL 8-METHOXYNAPHTHO[2,1-G][1,3]BENZODIOXOLE-5-CARBOXYLATE


Molecular Weight 310.305 nRot 2
Heavy Atom Molecular Weight 296.193 nRig 21
Exact Molecular Weight 310.084 nRing 4
Solubility: LogS -6.863 nHRing 1
Solubility: LogP 4.497 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 3
nHetero 5 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 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 5 No. of Arom Bond 16
nHA 5 APOL 43.4051
nHD 0 BPOL 21.8569
QED 0.535
Synth 2.264
Natural Product Likeliness 0.372
NR-PPAR-gamma 0.054
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.273
Pgp-sub 0.001
HIA 0.001
CACO-2 -4.773
MDCK 0.0000588
BBB 0.346
PPB 0.919227
VDSS 0.639
FU 0.0275442
CYP1A2-inh 0.987
CYP1A2-sub 0.688
CYP2c19-inh 0.974
CYP2c19-sub 0.278
CYP2c9-inh 0.866
CYP2c9-sub 0.935
CYP2d6-inh 0.924
CYP2d6-sub 0.924
CYP3a4-inh 0.921
CYP3a4-sub 0.134
CL 13.322
T12 0.161
hERG 0.199
Ames 0.815
ROA 0.015
SkinSen 0.828
Carcinogencity 0.943
EI 0.751
Respiratory 0.78
NR-Aromatase 0.136
Antiviral Yes
Prediction 0.816377