Chemoinformaics analysis of  D-Matrine-N-Oxide


Molecular Weight 264.369 nRot 0
Heavy Atom Molecular Weight 240.177 nRig 21
Exact Molecular Weight 264.184 nRing 4
Solubility: LogS -0.07 nHRing 4
Solubility: LogP 0.604 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 4
No. of Carbon atom 15 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 44.857
nHD 0 BPOL 28.663
QED 0.495
Synth 4.636
Natural Product Likeliness 1.628
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.997
HIA 0.984
CACO-2 -5.518
MDCK 0.0000192
BBB 0.13
PPB 0.0720073
VDSS 1.046
FU 0.840231
CYP1A2-inh 0.012
CYP1A2-sub 0.179
CYP2c19-inh 0.043
CYP2c19-sub 0.3
CYP2c9-inh 0.005
CYP2c9-sub 0.18
CYP2d6-inh 0.016
CYP2d6-sub 0.279
CYP3a4-inh 0.034
CYP3a4-sub 0.604
CL 13.198
T12 0.912
hERG 0.009
Ames 0.036
ROA 0.623
SkinSen 0.147
Carcinogencity 0.758
EI 0.021
Respiratory 0.213
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.727534