Chemoinformaics analysis of 2-Methylpentan-2-ol


Molecular Weight 102.177 nRot 2
Heavy Atom Molecular Weight 88.065 nRig 1
Exact Molecular Weight 102.104 nRing 0
Solubility: LogS -6.978 nHRing 0
Solubility: LogP 6.831 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 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 1 No. of Arom Bond 0
nHA 1 APOL 20.1571
nHD 1 BPOL 14.0449
QED 0.342
Synth 2.967
Natural Product Likeliness 0.216
NR-PPAR-gamma 0.297
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.582
Pgp-sub 0.839
HIA 0.002
CACO-2 -4.707
MDCK 0.0000187
BBB 0.407
PPB 0.985035
VDSS 1.801
FU 0.013573
CYP1A2-inh 0.125
CYP1A2-sub 0.75
CYP2c19-inh 0.131
CYP2c19-sub 0.779
CYP2c9-inh 0.17
CYP2c9-sub 0.874
CYP2d6-inh 0.003
CYP2d6-sub 0.05
CYP3a4-inh 0.053
CYP3a4-sub 0.083
CL 5.853
T12 0.044
hERG 0.113
Ames 0.035
ROA 0.021
SkinSen 0.943
Carcinogencity 0.896
EI 0.983
Respiratory 0.931
NR-Aromatase 0.655
Antiviral No
Prediction 0.956165