Chemoinformaics analysis of isoalangimarine (benzopyrido-quinolizidines)


Molecular Weight 320.348 nRot 2
Heavy Atom Molecular Weight 304.22 nRig 23
Exact Molecular Weight 320.116 nRing 4
Solubility: LogS -4 nHRing 3
Solubility: LogP 3.171 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 16
No. of Oxygen atom 3 No. of Arom Bond 17
nHA 5 APOL 47.0047
nHD 1 BPOL 21.5053
QED 0.788
Synth 2.9
Natural Product Likeliness 1.004
NR-PPAR-gamma 0.724
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.429
Pgp-sub 0.069
HIA 0.004
CACO-2 -4.933
MDCK 0.0000181
BBB 0.417
PPB 0.945264
VDSS 1.351
FU 0.0540551
CYP1A2-inh 0.979
CYP1A2-sub 0.896
CYP2c19-inh 0.757
CYP2c19-sub 0.244
CYP2c9-inh 0.75
CYP2c9-sub 0.89
CYP2d6-inh 0.711
CYP2d6-sub 0.919
CYP3a4-inh 0.896
CYP3a4-sub 0.496
CL 10.154
T12 0.338
hERG 0.476
Ames 0.934
ROA 0.185
SkinSen 0.85
Carcinogencity 0.78
EI 0.254
Respiratory 0.908
NR-Aromatase 0.889
Antiviral Yes
Prediction 0.85615