Chemoinformaics analysis of 2,5-Dimethoxy-p-cymene


Molecular Weight 194.274 nRot 3
Heavy Atom Molecular Weight 176.13 nRig 6
Exact Molecular Weight 194.131 nRing 1
Solubility: LogS -4.197 nHRing 0
Solubility: LogP 3.778 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 33.6463
nHD 0 BPOL 21.5297
QED 0.736
Synth 1.788
Natural Product Likeliness 0.058
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.08
Pgp-sub 0.407
HIA 0.006
CACO-2 -4.595
MDCK 0.0000214
BBB 0.733
PPB 0.959095
VDSS 1.992
FU 0.0357985
CYP1A2-inh 0.897
CYP1A2-sub 0.965
CYP2c19-inh 0.636
CYP2c19-sub 0.935
CYP2c9-inh 0.249
CYP2c9-sub 0.838
CYP2d6-inh 0.171
CYP2d6-sub 0.923
CYP3a4-inh 0.215
CYP3a4-sub 0.667
CL 9.192
T12 0.408
hERG 0.017
Ames 0.074
ROA 0.082
SkinSen 0.131
Carcinogencity 0.347
EI 0.96
Respiratory 0.047
NR-Aromatase 0.012
Antiviral No
Prediction 0.633303