Chemoinformaics analysis of METHYL 2-[(1R,2S)-3-OXO-2-[(Z)-PENT-2-ENYL]CYCLOPENTYL]ACETATE


Molecular Weight 224.3 nRot 5
Heavy Atom Molecular Weight 204.14 nRig 7
Exact Molecular Weight 224.141 nRing 1
Solubility: LogS -2.936 nHRing 0
Solubility: LogP 3.664 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 0.138
Synth 4.277
Natural Product Likeliness 1.502
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.021
Pgp-sub 0.042
HIA 0.944
CACO-2 -5.153
MDCK 0.0000322
BBB 0.16
PPB 0.810745
VDSS 0.543
FU 0.142209
CYP1A2-inh 0.012
CYP1A2-sub 0.118
CYP2c19-inh 0.015
CYP2c19-sub 0.847
CYP2c9-inh 0.003
CYP2c9-sub 0.905
CYP2d6-inh 0.042
CYP2d6-sub 0.643
CYP3a4-inh 0.025
CYP3a4-sub 0.07
CL 1.977
T12 0.118
hERG 0.135
Ames 0.355
ROA 0.271
SkinSen 0.193
Carcinogencity 0.035
EI 0.008
Respiratory 0.812
NR-Aromatase 0.255
Antiviral Yes
Prediction 0.704607