Chemoinformaics analysis of D-N-METHYL-PSEUDOEPHEDRINE


Molecular Weight 179.263 nRot 3
Heavy Atom Molecular Weight 162.127 nRig 6
Exact Molecular Weight 179.131 nRing 1
Solubility: LogS -0.866 nHRing 0
Solubility: LogP 1.49 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 31.6075
nHD 1 BPOL 18.7645
QED 0.763
Synth 2.622
Natural Product Likeliness 0.361
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.009
HIA 0.01
CACO-2 -5.044
MDCK 0.0000172
BBB 0.743
PPB 0.150714
VDSS 3.849
FU 0.764602
CYP1A2-inh 0.098
CYP1A2-sub 0.52
CYP2c19-inh 0.026
CYP2c19-sub 0.97
CYP2c9-inh 0.005
CYP2c9-sub 0.219
CYP2d6-inh 0.817
CYP2d6-sub 0.909
CYP3a4-inh 0.004
CYP3a4-sub 0.76
CL 13.145
T12 0.469
hERG 0.053
Ames 0.008
ROA 0.842
SkinSen 0.071
Carcinogencity 0.082
EI 0.037
Respiratory 0.928
NR-Aromatase 0.002
Antiviral No
Prediction 0.733491