Chemoinformaics analysis of 17alpha-Estradiol


Molecular Weight 272.388 nRot 0
Heavy Atom Molecular Weight 248.196 nRig 20
Exact Molecular Weight 272.178 nRing 4
Solubility: LogS -4.368 nHRing 0
Solubility: LogP 4.043 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 47.667
nHD 2 BPOL 24.077
QED 0.757
Synth 3.585
Natural Product Likeliness 2.239
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.997
HIA 0.008
CACO-2 -4.596
MDCK 0.000019
BBB 0.356
PPB 0.949102
VDSS 1.506
FU 0.0341133
CYP1A2-inh 0.772
CYP1A2-sub 0.828
CYP2c19-inh 0.392
CYP2c19-sub 0.817
CYP2c9-inh 0.274
CYP2c9-sub 0.947
CYP2d6-inh 0.184
CYP2d6-sub 0.885
CYP3a4-inh 0.268
CYP3a4-sub 0.545
CL 15.889
T12 0.36
hERG 0.622
Ames 0.025
ROA 0.562
SkinSen 0.95
Carcinogencity 0.335
EI 0.238
Respiratory 0.957
NR-Aromatase 0.391
Antiviral No
Prediction 0.733836