Chemoinformaics analysis of 17alpha-(123I)-Iodovinyl-11beta-methoxyestradiol


Molecular Weight 438.349 nRot 2
Heavy Atom Molecular Weight 411.133 nRig 21
Exact Molecular Weight 438.106 nRing 4
Solubility: LogS -5.097 nHRing 0
Solubility: LogP 4.285 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 60.0274
nHD 1 BPOL 32.5026
QED 0.67
Synth 4.292
Natural Product Likeliness 1.514
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.049
Pgp-sub 0
HIA 0.005
CACO-2 -4.538
MDCK 0.0000293
BBB 0.366
PPB 0.97705
VDSS 1.839
FU 0.0182701
CYP1A2-inh 0.099
CYP1A2-sub 0.871
CYP2c19-inh 0.367
CYP2c19-sub 0.933
CYP2c9-inh 0.302
CYP2c9-sub 0.65
CYP2d6-inh 0.082
CYP2d6-sub 0.87
CYP3a4-inh 0.775
CYP3a4-sub 0.908
CL 8.396
T12 0.034
hERG 0.061
Ames 0.068
ROA 0.408
SkinSen 0.53
Carcinogencity 0.15
EI 0.016
Respiratory 0.929
NR-Aromatase 0.942
Antiviral No
Prediction 0.779545