Chemoinformaics analysis of 1-(4-Hydroxyphenyl)ethane-1,2-diol


Molecular Weight 154.165 nRot 2
Heavy Atom Molecular Weight 144.085 nRig 12
Exact Molecular Weight 154.063 nRing 1
Solubility: LogS -5.226 nHRing 0
Solubility: LogP 5.813 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 22.4339
nHD 3 BPOL 10.0321
QED 0.485
Synth 3.887
Natural Product Likeliness 3.043
NR-PPAR-gamma 0.018
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.01
Pgp-sub 0
HIA 0.002
CACO-2 -4.452
MDCK 0.0000145
BBB 0.759
PPB 0.945451
VDSS 2.666
FU 0.0530155
CYP1A2-inh 0.789
CYP1A2-sub 0.356
CYP2c19-inh 0.475
CYP2c19-sub 0.409
CYP2c9-inh 0.367
CYP2c9-sub 0.883
CYP2d6-inh 0.132
CYP2d6-sub 0.853
CYP3a4-inh 0.302
CYP3a4-sub 0.193
CL 6.651
T12 0.123
hERG 0.008
Ames 0.004
ROA 0.006
SkinSen 0.816
Carcinogencity 0.889
EI 0.963
Respiratory 0.015
NR-Aromatase 0.018
Antiviral No
Prediction 0.888992