Chemoinformaics analysis of 14beta-hydroxycodeinone


Molecular Weight 125.215 nRot 2
Heavy Atom Molecular Weight 110.095 nRig 2
Exact Molecular Weight 125.12 nRing 1
Solubility: LogS -3.409 nHRing 1
Solubility: LogP 3.73 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 1 APOL 24.4619
nHD 0 BPOL 16.1881
QED 0.327
Synth 2.745
Natural Product Likeliness 0.847
NR-PPAR-gamma 0.984
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.433
MDCK 0.000028
BBB 0.57
PPB 0.20741
VDSS 1.461
FU 0.707052
CYP1A2-inh 0.526
CYP1A2-sub 0.732
CYP2c19-inh 0.022
CYP2c19-sub 0.547
CYP2c9-inh 0.005
CYP2c9-sub 0.08
CYP2d6-inh 0.123
CYP2d6-sub 0.513
CYP3a4-inh 0.084
CYP3a4-sub 0.223
CL 6.465
T12 0.377
hERG 0.006
Ames 0.234
ROA 0.926
SkinSen 0.926
Carcinogencity 0.183
EI 0.987
Respiratory 0.969
NR-Aromatase 0.894
Antiviral No
Prediction 0.954514