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


Molecular Weight 295.294 nRot 2
Heavy Atom Molecular Weight 282.19 nRig 21
Exact Molecular Weight 295.084 nRing 4
Solubility: LogS -6.231 nHRing 1
Solubility: LogP 3.493 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 3
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 4 No. of Arom Bond 16
nHA 4 APOL 41.3663
nHD 1 BPOL 18.5477
QED 0.738
Synth 2.317
Natural Product Likeliness 0.302
NR-PPAR-gamma 0.395
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.017
Pgp-sub 0.009
HIA 0.002
CACO-2 -4.838
MDCK 0.0000349
BBB 0.553
PPB 0.935587
VDSS 0.963
FU 0.030386
CYP1A2-inh 0.982
CYP1A2-sub 0.635
CYP2c19-inh 0.84
CYP2c19-sub 0.238
CYP2c9-inh 0.57
CYP2c9-sub 0.898
CYP2d6-inh 0.947
CYP2d6-sub 0.881
CYP3a4-inh 0.904
CYP3a4-sub 0.1
CL 12.139
T12 0.139
hERG 0.586
Ames 0.852
ROA 0.013
SkinSen 0.571
Carcinogencity 0.954
EI 0.319
Respiratory 0.845
NR-Aromatase 0.016
Antiviral Yes
Prediction 0.726695