Chemoinformaics analysis of 2-METHYLBUT-3-EN-2-OL


Molecular Weight 86.134 nRot 1
Heavy Atom Molecular Weight 76.054 nRig 36
Exact Molecular Weight 86.0732 nRing 0
Solubility: LogS -5.05 nHRing 0
Solubility: LogP 6.683 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 0.213
Synth 2.943
Natural Product Likeliness 0.897
NR-PPAR-gamma 0.983
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.978
Pgp-sub 0.112
HIA 0.126
CACO-2 -4.993
MDCK 0.0000263
BBB 0
PPB 0.912664
VDSS 0.418
FU 0.0937531
CYP1A2-inh 0.714
CYP1A2-sub 0.887
CYP2c19-inh 0.689
CYP2c19-sub 0.051
CYP2c9-inh 0.663
CYP2c9-sub 0.947
CYP2d6-inh 0.045
CYP2d6-sub 0.938
CYP3a4-inh 0.222
CYP3a4-sub 0.149
CL 3.842
T12 0.096
hERG 0.051
Ames 0.303
ROA 0.054
SkinSen 0.335
Carcinogencity 0.036
EI 0.595
Respiratory 0.175
NR-Aromatase 0.93
Antiviral No
Prediction 0.941376