Chemoinformaics analysis of 3-(HYDROXYMETHYL)-5-METHOXYPHENOL


Molecular Weight 154.165 nRot 2
Heavy Atom Molecular Weight 144.085 nRig 6
Exact Molecular Weight 154.063 nRing 1
Solubility: LogS -0.335 nHRing 0
Solubility: LogP 0.874 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 2 BPOL 11.7681
QED 0.665
Synth 1.918
Natural Product Likeliness 1.112
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.408
HIA 0.008
CACO-2 -4.365
MDCK 0.0000235
BBB 0.093
PPB 0.36679
VDSS 1.1
FU 0.4592
CYP1A2-inh 0.785
CYP1A2-sub 0.612
CYP2c19-inh 0.075
CYP2c19-sub 0.51
CYP2c9-inh 0.019
CYP2c9-sub 0.888
CYP2d6-inh 0.333
CYP2d6-sub 0.872
CYP3a4-inh 0.073
CYP3a4-sub 0.196
CL 11.441
T12 0.912
hERG 0.042
Ames 0.022
ROA 0.031
SkinSen 0.889
Carcinogencity 0.04
EI 0.989
Respiratory 0.037
NR-Aromatase 0.01
Antiviral No
Prediction 0.888492