Chemoinformaics analysis of METHYL 2-[(1R,2R)-3-OXO-2-PENT-2-ENYLCYCLOPENTYL]ACETATE


Molecular Weight 224.3 nRot 5
Heavy Atom Molecular Weight 204.14 nRig 3
Exact Molecular Weight 224.141 nRing 1
Solubility: LogS -5.1 nHRing 0
Solubility: LogP 6.578 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 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 13 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 37.4519
nHD 0 BPOL 23.5361
QED 0.318
Synth 2.406
Natural Product Likeliness 1.316
NR-PPAR-gamma 0.837
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.843
MDCK 0.0000205
BBB 0.158
PPB 0.986891
VDSS 0.524
FU 0.0118336
CYP1A2-inh 0.242
CYP1A2-sub 0.22
CYP2c19-inh 0.146
CYP2c19-sub 0.549
CYP2c9-inh 0.274
CYP2c9-sub 0.989
CYP2d6-inh 0.009
CYP2d6-sub 0.259
CYP3a4-inh 0.122
CYP3a4-sub 0.04
CL 1.77
T12 0.704
hERG 0.091
Ames 0.023
ROA 0.294
SkinSen 0.974
Carcinogencity 0.249
EI 0.967
Respiratory 0.959
NR-Aromatase 0.484
Antiviral Yes
Prediction 0.704607