Chemoinformaics analysis of 1-BUTOXY-2-PROPANOL


Molecular Weight 132.203 nRot 5
Heavy Atom Molecular Weight 116.075 nRig 0
Exact Molecular Weight 132.115 nRing 0
Solubility: LogS -0.007 nHRing 0
Solubility: LogP 1.06 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 23.9627
nHD 1 BPOL 17.7873
QED 0.569
Synth 2.543
Natural Product Likeliness 0.171
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.086
HIA 0.003
CACO-2 -4.25
MDCK 0.0000372
BBB 0.737
PPB 0.279814
VDSS 1.211
FU 0.693902
CYP1A2-inh 0.095
CYP1A2-sub 0.483
CYP2c19-inh 0.039
CYP2c19-sub 0.794
CYP2c9-inh 0.016
CYP2c9-sub 0.154
CYP2d6-inh 0.004
CYP2d6-sub 0.154
CYP3a4-inh 0.009
CYP3a4-sub 0.187
CL 8.407
T12 0.711
hERG 0.063
Ames 0.023
ROA 0.033
SkinSen 0.227
Carcinogencity 0.181
EI 0.986
Respiratory 0.022
NR-Aromatase 0.008
Antiviral No
Prediction 0.950664