Chemoinformaics analysis of 4-FLUORO-2-METHOXYPHENOL


Molecular Weight 142.129 nRot 1
Heavy Atom Molecular Weight 135.073 nRig 6
Exact Molecular Weight 142.043 nRing 1
Solubility: LogS -0.898 nHRing 0
Solubility: LogP 1.468 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 18.5186
nHD 1 BPOL 9.87145
QED 0.644
Synth 1.551
Natural Product Likeliness -0.368
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.02
HIA 0.004
CACO-2 -4.386
MDCK 0.0000233
BBB 0.307
PPB 0.852297
VDSS 1.31
FU 0.0959369
CYP1A2-inh 0.871
CYP1A2-sub 0.935
CYP2c19-inh 0.429
CYP2c19-sub 0.683
CYP2c9-inh 0.112
CYP2c9-sub 0.883
CYP2d6-inh 0.327
CYP2d6-sub 0.903
CYP3a4-inh 0.059
CYP3a4-sub 0.295
CL 13.733
T12 0.834
hERG 0.029
Ames 0.077
ROA 0.538
SkinSen 0.717
Carcinogencity 0.71
EI 0.989
Respiratory 0.712
NR-Aromatase 0.025
Antiviral No
Prediction 0.880946