Chemoinformaics analysis of 3-(4-HYDROXYPHENYL)-1-PROPANOL


Molecular Weight 152.193 nRot 3
Heavy Atom Molecular Weight 140.097 nRig 6
Exact Molecular Weight 152.084 nRing 1
Solubility: LogS -0.683 nHRing 0
Solubility: LogP 1.202 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 24.6355
nHD 2 BPOL 12.0385
QED 0.685
Synth 1.609
Natural Product Likeliness 0.825
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.083
CACO-2 -4.25
MDCK 0.0000206
BBB 0.173
PPB 0.404838
VDSS 2.834
FU 0.526063
CYP1A2-inh 0.667
CYP1A2-sub 0.363
CYP2c19-inh 0.374
CYP2c19-sub 0.217
CYP2c9-inh 0.098
CYP2c9-sub 0.638
CYP2d6-inh 0.204
CYP2d6-sub 0.547
CYP3a4-inh 0.031
CYP3a4-sub 0.326
CL 13.579
T12 0.883
hERG 0.049
Ames 0.059
ROA 0.36
SkinSen 0.889
Carcinogencity 0.44
EI 0.99
Respiratory 0.045
NR-Aromatase 0.081
Antiviral No
Prediction 0.916522