Chemoinformaics analysis of 2,5-Dimethylphenol


Molecular Weight 122.167 nRot 0
Heavy Atom Molecular Weight 112.087 nRig 6
Exact Molecular Weight 122.073 nRing 1
Solubility: LogS -1.492 nHRing 0
Solubility: LogP 2.479 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 1
nHetero 1 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 1 No. of Arom Bond 6
nHA 1 APOL 20.8299
nHD 1 BPOL 10.0321
QED 0.558
Synth 1.586
Natural Product Likeliness 0.026
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.12
HIA 0.003
CACO-2 -4.356
MDCK 0.0000269
BBB 0.744
PPB 0.840063
VDSS 1.406
FU 0.127401
CYP1A2-inh 0.902
CYP1A2-sub 0.95
CYP2c19-inh 0.643
CYP2c19-sub 0.69
CYP2c9-inh 0.199
CYP2c9-sub 0.851
CYP2d6-inh 0.651
CYP2d6-sub 0.909
CYP3a4-inh 0.096
CYP3a4-sub 0.396
CL 15.302
T12 0.853
hERG 0.017
Ames 0.033
ROA 0.284
SkinSen 0.534
Carcinogencity 0.539
EI 0.994
Respiratory 0.436
NR-Aromatase 0.008
Antiviral No
Prediction 0.906072