Chemoinformaics analysis of (-)-Norargemonine


Molecular Weight 341.407 nRot 3
Heavy Atom Molecular Weight 318.223 nRig 1
Exact Molecular Weight 341.163 nRing 4
Solubility: LogS -2.523 nHRing 2
Solubility: LogP 2.83 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 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 53.0442
nHD 1 BPOL 29.9918
QED 0.436
Synth 1.528
Natural Product Likeliness 0.482
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.039
Pgp-sub 0.013
HIA 0.003
CACO-2 -4.364
MDCK 0.0000277
BBB 0.997
PPB 0.689962
VDSS 0.726
FU 0.401353
CYP1A2-inh 0.956
CYP1A2-sub 0.791
CYP2c19-inh 0.559
CYP2c19-sub 0.806
CYP2c9-inh 0.254
CYP2c9-sub 0.839
CYP2d6-inh 0.016
CYP2d6-sub 0.183
CYP3a4-inh 0.051
CYP3a4-sub 0.185
CL 9.255
T12 0.834
hERG 0.037
Ames 0.01
ROA 0.061
SkinSen 0.765
Carcinogencity 0.271
EI 0.978
Respiratory 0.282
NR-Aromatase 0.014
Antiviral Yes
Prediction 0.657562