Chemoinformaics analysis of N,N,-Dimethylhuperzine A


Molecular Weight 270.376 nRot 1
Heavy Atom Molecular Weight 248.2 nRig 17
Exact Molecular Weight 270.173 nRing 3
Solubility: LogS -2.569 nHRing 1
Solubility: LogP 2.304 No. of Aliphatic Rings 2
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 0
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 0
No. of Carbon atom 17 No. of Saturated Rings 0
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 0.796
Synth 5.026
Natural Product Likeliness 1.31
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.02
HIA 0.007
CACO-2 -4.675
MDCK 0.0000153
BBB 0.844
PPB 0.614736
VDSS 2.05
FU 0.507739
CYP1A2-inh 0.042
CYP1A2-sub 0.934
CYP2c19-inh 0.365
CYP2c19-sub 0.939
CYP2c9-inh 0.104
CYP2c9-sub 0.77
CYP2d6-inh 0.052
CYP2d6-sub 0.854
CYP3a4-inh 0.224
CYP3a4-sub 0.921
CL 9.039
T12 0.223
hERG 0.005
Ames 0.072
ROA 0.208
SkinSen 0.035
Carcinogencity 0.947
EI 0.01
Respiratory 0.968
NR-Aromatase 0.014
Antiviral No
Prediction 0.595932