Chemoinformaics analysis of 2-Methyl-2-buten-1-OL


Molecular Weight 86.134 nRot 1
Heavy Atom Molecular Weight 76.054 nRig 1
Exact Molecular Weight 86.0732 nRing 0
Solubility: LogS -0.388 nHRing 0
Solubility: LogP 0.833 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 1 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 5 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 15.8199
nHD 1 BPOL 10.0321
QED 0.471
Synth 3.121
Natural Product Likeliness 2.466
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.014
HIA 0.007
CACO-2 -4.303
MDCK 0.0000805
BBB 0.995
PPB 0.490873
VDSS 0.932
FU 0.663952
CYP1A2-inh 0.317
CYP1A2-sub 0.26
CYP2c19-inh 0.038
CYP2c19-sub 0.655
CYP2c9-inh 0.006
CYP2c9-sub 0.123
CYP2d6-inh 0.029
CYP2d6-sub 0.315
CYP3a4-inh 0.007
CYP3a4-sub 0.235
CL 8.767
T12 0.867
hERG 0.007
Ames 0.019
ROA 0.028
SkinSen 0.569
Carcinogencity 0.028
EI 0.995
Respiratory 0.143
NR-Aromatase 0.006
Antiviral No
Prediction 0.942376