Chemoinformaics analysis of 4-(3-Hydroxybutyl) Phenol


Molecular Weight 166.22 nRot 3
Heavy Atom Molecular Weight 152.108 nRig 6
Exact Molecular Weight 166.099 nRing 1
Solubility: LogS -0.971 nHRing 0
Solubility: LogP 1.5 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 0.717
Synth 2.195
Natural Product Likeliness 1.023
NR-PPAR-gamma 0.03
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.142
HIA 0.011
CACO-2 -4.318
MDCK 0.0000164
BBB 0.295
PPB 0.616616
VDSS 2.108
FU 0.337049
CYP1A2-inh 0.7
CYP1A2-sub 0.774
CYP2c19-inh 0.697
CYP2c19-sub 0.549
CYP2c9-inh 0.202
CYP2c9-sub 0.916
CYP2d6-inh 0.327
CYP2d6-sub 0.855
CYP3a4-inh 0.022
CYP3a4-sub 0.358
CL 14.461
T12 0.86
hERG 0.042
Ames 0.068
ROA 0.093
SkinSen 0.563
Carcinogencity 0.343
EI 0.977
Respiratory 0.032
NR-Aromatase 0.009
Antiviral No
Prediction 0.894754