Chemoinformaics analysis of 5-O-methyldroserone


Molecular Weight 218.208 nRot 1
Heavy Atom Molecular Weight 208.128 nRig 14
Exact Molecular Weight 218.058 nRing 2
Solubility: LogS -3.804 nHRing 0
Solubility: LogP 1.459 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 29.9159
nHD 1 BPOL 13.5041
QED 0.526
Synth 2.838
Natural Product Likeliness 0.762
NR-PPAR-gamma 0.023
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.041
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.595
MDCK 0.0000353
BBB 0.466
PPB 0.923883
VDSS 0.589
FU 0.0158594
CYP1A2-inh 0.958
CYP1A2-sub 0.812
CYP2c19-inh 0.306
CYP2c19-sub 0.448
CYP2c9-inh 0.237
CYP2c9-sub 0.476
CYP2d6-inh 0.192
CYP2d6-sub 0.42
CYP3a4-inh 0.272
CYP3a4-sub 0.249
CL 4.402
T12 0.275
hERG 0.012
Ames 0.684
ROA 0.14
SkinSen 0.278
Carcinogencity 0.602
EI 0.245
Respiratory 0.358
NR-Aromatase 0.064
Antiviral No
Prediction 0.711218