Chemoinformaics analysis of 2-Methyl-2-butanol


Molecular Weight 88.15 nRot 1
Heavy Atom Molecular Weight 76.054 nRig 1
Exact Molecular Weight 88.0888 nRing 0
Solubility: LogS -2.645 nHRing 0
Solubility: LogP 3.147 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 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 12 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 17.1535
nHD 1 BPOL 12.0385
QED 0.394
Synth 1.918
Natural Product Likeliness 1.387
NR-PPAR-gamma 0.173
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.026
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.495
MDCK 0.0000197
BBB 0.994
PPB 0.472838
VDSS 1.857
FU 0.414299
CYP1A2-inh 0.809
CYP1A2-sub 0.608
CYP2c19-inh 0.249
CYP2c19-sub 0.356
CYP2c9-inh 0.175
CYP2c9-sub 0.842
CYP2d6-inh 0.05
CYP2d6-sub 0.254
CYP3a4-inh 0.058
CYP3a4-sub 0.103
CL 5.601
T12 0.526
hERG 0.181
Ames 0.175
ROA 0.042
SkinSen 0.964
Carcinogencity 0.43
EI 0.983
Respiratory 0.963
NR-Aromatase 0.035
Antiviral No
Prediction 0.944833