Chemoinformaics analysis of Canadine methohyroxide


Molecular Weight 371.433 nRot 2
Heavy Atom Molecular Weight 346.233 nRig 25
Exact Molecular Weight 371.173 nRing 5
Solubility: LogS -1.007 nHRing 3
Solubility: LogP 1.025 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 56.8498
nHD 0 BPOL 33.4362
QED 0.776
Synth 3.711
Natural Product Likeliness 1.735
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.999
HIA 0.29
CACO-2 -5.462
MDCK 0.0000279
BBB 0.237
PPB 0.456342
VDSS 2.176
FU 0.309049
CYP1A2-inh 0.147
CYP1A2-sub 0.929
CYP2c19-inh 0.111
CYP2c19-sub 0.903
CYP2c9-inh 0.002
CYP2c9-sub 0.5
CYP2d6-inh 0.646
CYP2d6-sub 0.932
CYP3a4-inh 0.348
CYP3a4-sub 0.918
CL 14.972
T12 0.928
hERG 0.059
Ames 0.128
ROA 0.1
SkinSen 0.479
Carcinogencity 0.256
EI 0.012
Respiratory 0.217
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.520231