Chemoinformaics analysis of 2-(3-METHOXYPHENYL)ETHANOL


Molecular Weight 152.193 nRot 3
Heavy Atom Molecular Weight 140.097 nRig 6
Exact Molecular Weight 152.084 nRing 1
Solubility: LogS -1.597 nHRing 0
Solubility: LogP 1.476 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 1 BPOL 13.7745
QED 0.705
Synth 1.499
Natural Product Likeliness 0.034
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.019
HIA 0.007
CACO-2 -4.195
MDCK 0.0000236
BBB 0.894
PPB 0.440679
VDSS 2.299
FU 0.289246
CYP1A2-inh 0.898
CYP1A2-sub 0.907
CYP2c19-inh 0.556
CYP2c19-sub 0.614
CYP2c9-inh 0.074
CYP2c9-sub 0.778
CYP2d6-inh 0.198
CYP2d6-sub 0.858
CYP3a4-inh 0.131
CYP3a4-sub 0.404
CL 10.134
T12 0.818
hERG 0.07
Ames 0.032
ROA 0.011
SkinSen 0.742
Carcinogencity 0.284
EI 0.991
Respiratory 0.027
NR-Aromatase 0.009
Antiviral No
Prediction 0.916522