Chemoinformaics analysis of 1-Phenylbutane-1,4-diol


Molecular Weight 166.22 nRot 4
Heavy Atom Molecular Weight 152.108 nRig 6
Exact Molecular Weight 166.099 nRing 1
Solubility: LogS -0.808 nHRing 0
Solubility: LogP 0.867 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 2 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 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 27.6391
nHD 2 BPOL 14.0449
QED 0.711
Synth 2.147
Natural Product Likeliness 0.7
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.008
Pgp-sub 0.006
HIA 0.444
CACO-2 -4.485
MDCK 0.0000237
BBB 0.46
PPB 0.241718
VDSS 2.085
FU 0.665859
CYP1A2-inh 0.103
CYP1A2-sub 0.39
CYP2c19-inh 0.036
CYP2c19-sub 0.119
CYP2c9-inh 0.012
CYP2c9-sub 0.155
CYP2d6-inh 0.004
CYP2d6-sub 0.187
CYP3a4-inh 0.007
CYP3a4-sub 0.427
CL 9.005
T12 0.709
hERG 0.039
Ames 0.013
ROA 0.039
SkinSen 0.473
Carcinogencity 0.043
EI 0.976
Respiratory 0.023
NR-Aromatase 0.01
Antiviral No
Prediction 0.893554