Chemoinformaics analysis of N-Methylactinodaphnine


Molecular Weight 325.364 nRot 1
Heavy Atom Molecular Weight 306.212 nRig 24
Exact Molecular Weight 325.131 nRing 5
Solubility: LogS -2.01 nHRing 2
Solubility: LogP 2.673 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 43 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 5 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 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 5 APOL 48.7071
nHD 1 BPOL 25.9789
QED 0.874
Synth 3.247
Natural Product Likeliness 1.832
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.015
Pgp-sub 0.308
HIA 0.002
CACO-2 -4.768
MDCK 0.0000225
BBB 0.973
PPB 0.917179
VDSS 1.93
FU 0.0683154
CYP1A2-inh 0.852
CYP1A2-sub 0.9
CYP2c19-inh 0.146
CYP2c19-sub 0.835
CYP2c9-inh 0.02
CYP2c9-sub 0.656
CYP2d6-inh 0.721
CYP2d6-sub 0.927
CYP3a4-inh 0.411
CYP3a4-sub 0.887
CL 16.852
T12 0.358
hERG 0.636
Ames 0.613
ROA 0.516
SkinSen 0.39
Carcinogencity 0.47
EI 0.009
Respiratory 0.858
NR-Aromatase 0.025
Antiviral Yes
Prediction 0.799524