Chemoinformaics analysis of 13-Methoxydihydronitidine


Molecular Weight 379.412 nRot 3
Heavy Atom Molecular Weight 358.244 nRig 25
Exact Molecular Weight 379.142 nRing 5
Solubility: LogS -6.445 nHRing 2
Solubility: LogP 4.304 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 28 No. of Aromatic Carbocycles 3
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 6 APOL 55.8527
nHD 0 BPOL 31.4573
QED 0.674
Synth 3.179
Natural Product Likeliness 1.05
NR-PPAR-gamma 0.022
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.984
Pgp-sub 0.988
HIA 0.002
CACO-2 -4.797
MDCK 0.0000681
BBB 0.133
PPB 0.902246
VDSS 0.85
FU 0.018495
CYP1A2-inh 0.939
CYP1A2-sub 0.957
CYP2c19-inh 0.897
CYP2c19-sub 0.853
CYP2c9-inh 0.516
CYP2c9-sub 0.888
CYP2d6-inh 0.875
CYP2d6-sub 0.905
CYP3a4-inh 0.858
CYP3a4-sub 0.74
CL 12.188
T12 0.134
hERG 0.04
Ames 0.565
ROA 0.063
SkinSen 0.85
Carcinogencity 0.848
EI 0.025
Respiratory 0.869
NR-Aromatase 0.824
Antiviral Yes
Prediction 0.792012