Chemoinformaics analysis of N-methylcoclaurine


Molecular Weight 299.37 nRot 3
Heavy Atom Molecular Weight 278.202 nRig 17
Exact Molecular Weight 299.152 nRing 3
Solubility: LogS -1.809 nHRing 1
Solubility: LogP 2.186 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 4 APOL 47.5687
nHD 2 BPOL 24.5133
QED 0.915
Synth 2.705
Natural Product Likeliness 1.186
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.013
Pgp-sub 0.112
HIA 0.006
CACO-2 -4.603
MDCK 0.0000128
BBB 0.972
PPB 0.675563
VDSS 2.116
FU 0.246307
CYP1A2-inh 0.261
CYP1A2-sub 0.958
CYP2c19-inh 0.192
CYP2c19-sub 0.853
CYP2c9-inh 0.028
CYP2c9-sub 0.786
CYP2d6-inh 0.678
CYP2d6-sub 0.931
CYP3a4-inh 0.019
CYP3a4-sub 0.855
CL 17.226
T12 0.871
hERG 0.584
Ames 0.306
ROA 0.575
SkinSen 0.917
Carcinogencity 0.097
EI 0.013
Respiratory 0.691
NR-Aromatase 0.009
Antiviral Yes
Prediction 0.681541