Chemoinformaics analysis of 1-PROP-2-YNOXYPROPAN-2-OL


Molecular Weight 114.144 nRot 3
Heavy Atom Molecular Weight 104.064 nRig 18
Exact Molecular Weight 114.068 nRing 0
Solubility: LogS -2.834 nHRing 0
Solubility: LogP 3.04 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 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 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 18.2919
nHD 1 BPOL 11.7681
QED 0.663
Synth 4.981
Natural Product Likeliness 2.723
NR-PPAR-gamma 0.379
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.033
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.707
MDCK 0.0000274
BBB 0.121
PPB 0.927947
VDSS 2.284
FU 0.0324734
CYP1A2-inh 0.054
CYP1A2-sub 0.748
CYP2c19-inh 0.083
CYP2c19-sub 0.868
CYP2c9-inh 0.062
CYP2c9-sub 0.212
CYP2d6-inh 0.023
CYP2d6-sub 0.876
CYP3a4-inh 0.242
CYP3a4-sub 0.474
CL 19.275
T12 0.304
hERG 0.03
Ames 0.048
ROA 0.69
SkinSen 0.239
Carcinogencity 0.819
EI 0.025
Respiratory 0.948
NR-Aromatase 0.66
Antiviral No
Prediction 0.945276