Chemoinformaics analysis of 2-Isopropyl-4-methoxy-5-methyl-phenol


Molecular Weight 180.247 nRot 2
Heavy Atom Molecular Weight 164.119 nRig 6
Exact Molecular Weight 180.115 nRing 1
Solubility: LogS -2.706 nHRing 0
Solubility: LogP 3.14 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 30.6427
nHD 1 BPOL 17.7873
QED 0.758
Synth 1.94
Natural Product Likeliness 0.592
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0.071
HIA 0.008
CACO-2 -4.536
MDCK 0.0000212
BBB 0.789
PPB 0.953937
VDSS 2.657
FU 0.0467931
CYP1A2-inh 0.947
CYP1A2-sub 0.958
CYP2c19-inh 0.494
CYP2c19-sub 0.885
CYP2c9-inh 0.317
CYP2c9-sub 0.865
CYP2d6-inh 0.613
CYP2d6-sub 0.909
CYP3a4-inh 0.149
CYP3a4-sub 0.503
CL 10.181
T12 0.692
hERG 0.012
Ames 0.054
ROA 0.148
SkinSen 0.455
Carcinogencity 0.308
EI 0.976
Respiratory 0.605
NR-Aromatase 0.012
Antiviral No
Prediction 0.772157