Chemoinformaics analysis of Isoquinolines (Benzophenanthridine


Molecular Weight 229.282 nRot 0
Heavy Atom Molecular Weight 218.194 nRig 21
Exact Molecular Weight 229.089 nRing 4
Solubility: LogS -6.58 nHRing 1
Solubility: LogP 4.664 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 3
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 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 18
No. of Oxygen atom 0 No. of Arom Bond 21
nHA 1 APOL 36.8247
nHD 0 BPOL 12.1753
QED 0.403
Synth 1.745
Natural Product Likeliness -0.32
NR-PPAR-gamma 0.952
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.024
Pgp-sub 0.606
HIA 0.018
CACO-2 -4.737
MDCK 0.0000176
BBB 0.826
PPB 0.973393
VDSS 2.054
FU 0.00834758
CYP1A2-inh 0.992
CYP1A2-sub 0.218
CYP2c19-inh 0.643
CYP2c19-sub 0.087
CYP2c9-inh 0.457
CYP2c9-sub 0.883
CYP2d6-inh 0.562
CYP2d6-sub 0.912
CYP3a4-inh 0.407
CYP3a4-sub 0.164
CL 5.06
T12 0.164
hERG 0.356
Ames 0.878
ROA 0.151
SkinSen 0.947
Carcinogencity 0.814
EI 0.988
Respiratory 0.953
NR-Aromatase 0.377
Antiviral No
Prediction 0.59545