Chemoinformaics analysis of 2-Hydroxy-4-isopropyl-1-me


Molecular Weight 204.222 nRot 6
Heavy Atom Molecular Weight 188.094 nRig 2
Exact Molecular Weight 204.1 nRing 0
Solubility: LogS -0.467 nHRing 0
Solubility: LogP -0.017 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 5 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 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 3 APOL 29.7087
nHD 3 BPOL 17.7873
QED 0.529
Synth 3.378
Natural Product Likeliness 0.848
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.122
HIA 0.024
CACO-2 -5.759
MDCK 0.00538587
BBB 0.654
PPB 0.368982
VDSS 0.27
FU 0.678666
CYP1A2-inh 0.006
CYP1A2-sub 0.065
CYP2c19-inh 0.014
CYP2c19-sub 0.108
CYP2c9-inh 0.003
CYP2c9-sub 0.913
CYP2d6-inh 0.009
CYP2d6-sub 0.139
CYP3a4-inh 0.007
CYP3a4-sub 0.07
CL 3.728
T12 0.917
hERG 0.004
Ames 0.016
ROA 0.037
SkinSen 0.324
Carcinogencity 0.067
EI 0.982
Respiratory 0.07
NR-Aromatase 0.004
Antiviral No
Prediction 0.947379