Chemoinformaics analysis of 3-METHYL-2-PENTYLCYCLOPENT-2-EN-1-ONE


Molecular Weight 166.264 nRot 4
Heavy Atom Molecular Weight 148.12 nRig 12
Exact Molecular Weight 166.136 nRing 1
Solubility: LogS -3.202 nHRing 0
Solubility: LogP 1.721 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 1 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 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 31.1743
nHD 0 BPOL 18.9257
QED 0.666
Synth 3.538
Natural Product Likeliness -1.681
NR-PPAR-gamma 0.115
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.043
Pgp-sub 0.025
HIA 0.014
CACO-2 -4.822
MDCK 0.0000457
BBB 0.741
PPB 0.329901
VDSS 0.895
FU 0.728107
CYP1A2-inh 0.993
CYP1A2-sub 0.973
CYP2c19-inh 0.942
CYP2c19-sub 0.082
CYP2c9-inh 0.674
CYP2c9-sub 0.469
CYP2d6-inh 0.122
CYP2d6-sub 0.722
CYP3a4-inh 0.22
CYP3a4-sub 0.316
CL 4.941
T12 0.375
hERG 0.032
Ames 0.998
ROA 0.248
SkinSen 0.218
Carcinogencity 0.978
EI 0.075
Respiratory 0.971
NR-Aromatase 0.049
Antiviral No
Prediction 0.800432