Chemoinformaics analysis of N-Demethyllycoramine


Molecular Weight 275.348 nRot 1
Heavy Atom Molecular Weight 254.18 nRig 20
Exact Molecular Weight 275.152 nRing 4
Solubility: LogS -1.037 nHRing 2
Solubility: LogP 1.222 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 41 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 4 APOL 44.2287
nHD 2 BPOL 25.1093
QED 0.819
Synth 4.303
Natural Product Likeliness 2.028
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.996
HIA 0.003
CACO-2 -4.796
MDCK 0.00000799
BBB 0.837
PPB 0.108425
VDSS 2.987
FU 0.786869
CYP1A2-inh 0.401
CYP1A2-sub 0.269
CYP2c19-inh 0.048
CYP2c19-sub 0.879
CYP2c9-inh 0.009
CYP2c9-sub 0.227
CYP2d6-inh 0.624
CYP2d6-sub 0.882
CYP3a4-inh 0.123
CYP3a4-sub 0.403
CL 7.898
T12 0.443
hERG 0.51
Ames 0.017
ROA 0.888
SkinSen 0.906
Carcinogencity 0.571
EI 0.013
Respiratory 0.954
NR-Aromatase 0.051
Antiviral Yes
Prediction 0.767173