Chemoinformaics analysis of des-N-Methylnoracronycine


Molecular Weight 293.322 nRot 0
Heavy Atom Molecular Weight 278.202 nRig 22
Exact Molecular Weight 293.105 nRing 4
Solubility: LogS -3.95 nHRing 2
Solubility: LogP 4.071 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 3 No. of Arom Bond 16
nHA 3 APOL 43.5679
nHD 2 BPOL 18.2221
QED 0.623
Synth 2.813
Natural Product Likeliness 2.097
NR-PPAR-gamma 0.961
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.411
Pgp-sub 0.001
HIA 0.062
CACO-2 -4.986
MDCK 0.0000168
BBB 0.119
PPB 0.973733
VDSS 0.449
FU 0.0161802
CYP1A2-inh 0.974
CYP1A2-sub 0.768
CYP2c19-inh 0.801
CYP2c19-sub 0.102
CYP2c9-inh 0.867
CYP2c9-sub 0.92
CYP2d6-inh 0.89
CYP2d6-sub 0.775
CYP3a4-inh 0.552
CYP3a4-sub 0.18
CL 1.871
T12 0.267
hERG 0.04
Ames 0.683
ROA 0.973
SkinSen 0.913
Carcinogencity 0.897
EI 0.91
Respiratory 0.976
NR-Aromatase 0.795
Antiviral Yes
Prediction 0.782439