Chemoinformaics analysis of 5H-[1,3]DIOXOLO[4,5-J]PHENANTHRIDIN-6-ONE


Molecular Weight 239.23 nRot 0
Heavy Atom Molecular Weight 230.158 nRig 9
Exact Molecular Weight 239.058 nRing 4
Solubility: LogS -3.61 nHRing 2
Solubility: LogP 3.135 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 3 No. of Arom Bond 16
nHA 3 APOL 32.8871
nHD 1 BPOL 13.9389
QED 0.613
Synth 4.591
Natural Product Likeliness 2.346
NR-PPAR-gamma 0.156
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.488
MDCK 0.0000216
BBB 0.993
PPB 0.582901
VDSS 1.251
FU 0.448325
CYP1A2-inh 0.108
CYP1A2-sub 0.268
CYP2c19-inh 0.125
CYP2c19-sub 0.896
CYP2c9-inh 0.175
CYP2c9-sub 0.808
CYP2d6-inh 0.01
CYP2d6-sub 0.756
CYP3a4-inh 0.189
CYP3a4-sub 0.238
CL 7.878
T12 0.247
hERG 0.011
Ames 0.007
ROA 0.023
SkinSen 0.812
Carcinogencity 0.58
EI 0.743
Respiratory 0.688
NR-Aromatase 0.012
Antiviral Yes
Prediction 0.581414