Chemoinformaics analysis of (+/-)-6-acetonyldihydrosanguinarine


Molecular Weight 389.407 nRot 2
Heavy Atom Molecular Weight 370.255 nRig 30
Exact Molecular Weight 389.126 nRing 6
Solubility: LogS -7.233 nHRing 3
Solubility: LogP 4.684 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 29 No. of Aromatic Carbocycles 3
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 6 APOL 56.1891
nHD 0 BPOL 28.5829
QED 0.646
Synth 3.424
Natural Product Likeliness 1.197
NR-PPAR-gamma 0.025
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.011
Pgp-sub 0.38
HIA 0.002
CACO-2 -4.815
MDCK 0.000043
BBB 0.089
PPB 0.979403
VDSS 0.482
FU 0.0119388
CYP1A2-inh 0.979
CYP1A2-sub 0.198
CYP2c19-inh 0.983
CYP2c19-sub 0.273
CYP2c9-inh 0.861
CYP2c9-sub 0.935
CYP2d6-inh 0.981
CYP2d6-sub 0.93
CYP3a4-inh 0.941
CYP3a4-sub 0.366
CL 15.75
T12 0.116
hERG 0.044
Ames 0.843
ROA 0.162
SkinSen 0.391
Carcinogencity 0.962
EI 0.036
Respiratory 0.907
NR-Aromatase 0.457
Antiviral Yes
Prediction 0.701644