Chemoinformaics analysis of 2-Ethyl-p-xylene


Molecular Weight 134.222 nRot 1
Heavy Atom Molecular Weight 120.11 nRig 6
Exact Molecular Weight 134.11 nRing 1
Solubility: LogS -4.102 nHRing 0
Solubility: LogP 4.101 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 0 APOL 26.0351
nHD 0 BPOL 14.0449
QED 0.554
Synth 1.508
Natural Product Likeliness -0.873
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.039
Pgp-sub 0.007
HIA 0.005
CACO-2 -4.386
MDCK 0.0000222
BBB 0.915
PPB 0.936735
VDSS 1.951
FU 0.055161
CYP1A2-inh 0.94
CYP1A2-sub 0.947
CYP2c19-inh 0.768
CYP2c19-sub 0.853
CYP2c9-inh 0.402
CYP2c9-sub 0.601
CYP2d6-inh 0.73
CYP2d6-sub 0.917
CYP3a4-inh 0.224
CYP3a4-sub 0.517
CL 10.462
T12 0.436
hERG 0.037
Ames 0.025
ROA 0.025
SkinSen 0.194
Carcinogencity 0.336
EI 0.995
Respiratory 0.042
NR-Aromatase 0.005
Antiviral No
Prediction 0.917617