Chemoinformaics analysis of Norpseudoephedrine


Molecular Weight 151.209 nRot 2
Heavy Atom Molecular Weight 138.105 nRig 6
Exact Molecular Weight 151.1 nRing 1
Solubility: LogS -0.473 nHRing 0
Solubility: LogP -0.184 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 2 APOL 25.6003
nHD 2 BPOL 12.4717
QED 0.664
Synth 2.459
Natural Product Likeliness 0.574
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.175
HIA 0.009
CACO-2 -4.884
MDCK 0.0000184
BBB 0.927
PPB 0.257188
VDSS 2.157
FU 0.800219
CYP1A2-inh 0.469
CYP1A2-sub 0.088
CYP2c19-inh 0.034
CYP2c19-sub 0.708
CYP2c9-inh 0.012
CYP2c9-sub 0.077
CYP2d6-inh 0.507
CYP2d6-sub 0.656
CYP3a4-inh 0.022
CYP3a4-sub 0.312
CL 5.982
T12 0.553
hERG 0.085
Ames 0.011
ROA 0.666
SkinSen 0.091
Carcinogencity 0.025
EI 0.147
Respiratory 0.694
NR-Aromatase 0.008
Antiviral No
Prediction 0.910573