Chemoinformaics analysis of ISOBUTYL-ALCOHOL


Molecular Weight 191.485 nRot 1
Heavy Atom Molecular Weight 182.413 nRig 0
Exact Molecular Weight 189.972 nRing 0
Solubility: LogS -1.817 nHRing 0
Solubility: LogP 2.608 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 9 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 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 21.6931
nHD 1 BPOL 10.5589
QED 0.631
Synth 3.504
Natural Product Likeliness 0.524
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.059
HIA 0.007
CACO-2 -4.833
MDCK 0.000792029
BBB 0.997
PPB 0.543709
VDSS 1.31
FU 0.280882
CYP1A2-inh 0.148
CYP1A2-sub 0.18
CYP2c19-inh 0.022
CYP2c19-sub 0.919
CYP2c9-inh 0.01
CYP2c9-sub 0.506
CYP2d6-inh 0.006
CYP2d6-sub 0.486
CYP3a4-inh 0.01
CYP3a4-sub 0.753
CL 9.462
T12 0.686
hERG 0.014
Ames 0.376
ROA 0.096
SkinSen 0.167
Carcinogencity 0.148
EI 0.349
Respiratory 0.958
NR-Aromatase 0.003
Antiviral No
Prediction 0.953876