Chemoinformaics analysis of 5-Hydroxy-p-menth-6-en-2-one


Molecular Weight 168.236 nRot 1
Heavy Atom Molecular Weight 152.108 nRig 42
Exact Molecular Weight 168.115 nRing 1
Solubility: LogS -4.22 nHRing 0
Solubility: LogP 5.614 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
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 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 28.9727
nHD 1 BPOL 16.9193
QED 0.271
Synth 5.741
Natural Product Likeliness 1.76
NR-PPAR-gamma 0.024
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 1
Pgp-sub 0.039
HIA 0.006
CACO-2 -5.585
MDCK 0.0000227
BBB 0.329
PPB 0.843199
VDSS 0.952
FU 0.124533
CYP1A2-inh 0.052
CYP1A2-sub 0.969
CYP2c19-inh 0.058
CYP2c19-sub 0.975
CYP2c9-inh 0.029
CYP2c9-sub 0.511
CYP2d6-inh 0.018
CYP2d6-sub 0.96
CYP3a4-inh 0.063
CYP3a4-sub 0.956
CL 8.964
T12 0.319
hERG 0.973
Ames 0.083
ROA 0.177
SkinSen 0.838
Carcinogencity 0.038
EI 0.004
Respiratory 0.4
NR-Aromatase 0.649
Antiviral No
Prediction 0.944014