Chemoinformaics analysis of N-Methylhuperzine B


Molecular Weight 270.376 nRot 0
Heavy Atom Molecular Weight 248.2 nRig 21
Exact Molecular Weight 270.173 nRing 4
Solubility: LogS -2.981 nHRing 2
Solubility: LogP 2.184 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 42 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 2 APOL 46.0614
nHD 1 BPOL 25.2186
QED 0.735
Synth 4.886
Natural Product Likeliness 1.725
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.983
HIA 0.006
CACO-2 -5.021
MDCK 0.0000104
BBB 0.7
PPB 0.500919
VDSS 1.739
FU 0.426008
CYP1A2-inh 0.07
CYP1A2-sub 0.94
CYP2c19-inh 0.637
CYP2c19-sub 0.825
CYP2c9-inh 0.437
CYP2c9-sub 0.269
CYP2d6-inh 0.409
CYP2d6-sub 0.767
CYP3a4-inh 0.583
CYP3a4-sub 0.887
CL 5.62
T12 0.721
hERG 0.115
Ames 0.137
ROA 0.714
SkinSen 0.221
Carcinogencity 0.157
EI 0.016
Respiratory 0.951
NR-Aromatase 0.009
Antiviral No
Prediction 0.654126