Chemoinformaics analysis of 2-[(1R,2S,3S)-3-HYDROXY-2-[(Z)-PENT-2-ENYL]CYCLOPENTYL]ACETIC ACID


Molecular Weight 212.289 nRot 5
Heavy Atom Molecular Weight 192.129 nRig 1
Exact Molecular Weight 212.141 nRing 1
Solubility: LogS -5.18 nHRing 0
Solubility: LogP 5.455 No. of Aliphatic Rings 1
Acid Count 1 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 2 APOL 35.7819
nHD 2 BPOL 20.9321
QED 0.332
Synth 1.894
Natural Product Likeliness 0.924
NR-PPAR-gamma 0.538
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.015
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.725
MDCK 0.0000153
BBB 0.971
PPB 0.870371
VDSS 2.906
FU 0.0384506
CYP1A2-inh 0.51
CYP1A2-sub 0.212
CYP2c19-inh 0.453
CYP2c19-sub 0.071
CYP2c9-inh 0.218
CYP2c9-sub 0.918
CYP2d6-inh 0.184
CYP2d6-sub 0.134
CYP3a4-inh 0.228
CYP3a4-sub 0.059
CL 3.76
T12 0.211
hERG 0.311
Ames 0.03
ROA 0.023
SkinSen 0.973
Carcinogencity 0.173
EI 0.96
Respiratory 0.965
NR-Aromatase 0.1
Antiviral Yes
Prediction 0.60222