Chemoinformaics analysis of 2-Ethyl-4-methylphenol


Molecular Weight 136.194 nRot 1
Heavy Atom Molecular Weight 124.098 nRig 1
Exact Molecular Weight 136.089 nRing 1
Solubility: LogS -6.04 nHRing 0
Solubility: LogP 6.438 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 1 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 1 No. of Arom Bond 6
nHA 1 APOL 23.8335
nHD 1 BPOL 12.0385
QED 0.282
Synth 1.871
Natural Product Likeliness 0.816
NR-PPAR-gamma 0.557
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.816
MDCK 0.0000131
BBB 0.883
PPB 0.928364
VDSS 3.267
FU 0.0197199
CYP1A2-inh 0.291
CYP1A2-sub 0.199
CYP2c19-inh 0.4
CYP2c19-sub 0.065
CYP2c9-inh 0.145
CYP2c9-sub 0.935
CYP2d6-inh 0.289
CYP2d6-sub 0.104
CYP3a4-inh 0.24
CYP3a4-sub 0.047
CL 3.701
T12 0.151
hERG 0.36
Ames 0.022
ROA 0.019
SkinSen 0.976
Carcinogencity 0.133
EI 0.946
Respiratory 0.965
NR-Aromatase 0.142
Antiviral No
Prediction 0.914613