Chemoinformaics analysis of N-methylisococlaurine


Molecular Weight 299.37 nRot 3
Heavy Atom Molecular Weight 278.202 nRig 17
Exact Molecular Weight 299.152 nRing 3
Solubility: LogS -1.781 nHRing 1
Solubility: LogP 2.188 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 2.706
Natural Product Likeliness 1.166
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.013
Pgp-sub 0.109
HIA 0.006
CACO-2 -4.61
MDCK 0.0000128
BBB 0.972
PPB 0.678139
VDSS 2.12
FU 0.244467
CYP1A2-inh 0.239
CYP1A2-sub 0.957
CYP2c19-inh 0.187
CYP2c19-sub 0.865
CYP2c9-inh 0.027
CYP2c9-sub 0.793
CYP2d6-inh 0.672
CYP2d6-sub 0.93
CYP3a4-inh 0.018
CYP3a4-sub 0.862
CL 17.075
T12 0.876
hERG 0.586
Ames 0.298
ROA 0.576
SkinSen 0.918
Carcinogencity 0.097
EI 0.013
Respiratory 0.688
NR-Aromatase 0.009
Antiviral Yes
Prediction 0.645061