Chemoinformaics analysis of 2-[(3S)-2,3-bis(hydroxymethyl)cyclopenten-1-yl]ethanol


Molecular Weight 274.404 nRot 6
Heavy Atom Molecular Weight 248.196 nRig 24
Exact Molecular Weight 274.193 nRing 1
Solubility: LogS -5.845 nHRing 0
Solubility: LogP 3.671 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 49.0006
nHD 0 BPOL 28.6874
QED 0.379
Synth 3.013
Natural Product Likeliness 1.068
NR-PPAR-gamma 0.03
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.677
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.819
MDCK 0.0000327
BBB 0.567
PPB 0.841472
VDSS 1.745
FU 0.160487
CYP1A2-inh 0.855
CYP1A2-sub 0.979
CYP2c19-inh 0.038
CYP2c19-sub 0.942
CYP2c9-inh 0.074
CYP2c9-sub 0.909
CYP2d6-inh 0.249
CYP2d6-sub 0.922
CYP3a4-inh 0.288
CYP3a4-sub 0.687
CL 9.028
T12 0.144
hERG 0.759
Ames 0.512
ROA 0.822
SkinSen 0.589
Carcinogencity 0.836
EI 0.011
Respiratory 0.946
NR-Aromatase 0.505
Antiviral Yes
Prediction 0.712941