Chemoinformaics analysis of 1-ACETOXY-P-MENTHANE-3-ONE


Molecular Weight 212.289 nRot 2
Heavy Atom Molecular Weight 192.129 nRig 8
Exact Molecular Weight 212.141 nRing 1
Solubility: LogS -1.608 nHRing 0
Solubility: LogP 1.974 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 35.7819
nHD 0 BPOL 23.5361
QED 0.66
Synth 3.778
Natural Product Likeliness 2.3
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.444
MDCK 0.0000236
BBB 0.991
PPB 0.475659
VDSS 0.714
FU 0.630805
CYP1A2-inh 0.037
CYP1A2-sub 0.136
CYP2c19-inh 0.028
CYP2c19-sub 0.853
CYP2c9-inh 0.041
CYP2c9-sub 0.132
CYP2d6-inh 0.006
CYP2d6-sub 0.213
CYP3a4-inh 0.119
CYP3a4-sub 0.387
CL 8.701
T12 0.638
hERG 0.005
Ames 0.026
ROA 0.17
SkinSen 0.083
Carcinogencity 0.056
EI 0.355
Respiratory 0.02
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.574692