Chemoinformaics analysis of 2-HYDROXYCYCLOPENTADECAN-1-ONE


Molecular Weight 240.387 nRot 0
Heavy Atom Molecular Weight 212.163 nRig 15
Exact Molecular Weight 240.209 nRing 1
Solubility: LogS -0.498 nHRing 0
Solubility: LogP -0.563 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 45.3242
nHD 1 BPOL 28.9578
QED 0.168
Synth 4.112
Natural Product Likeliness 0.942
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.004
HIA 0.977
CACO-2 -5.901
MDCK 0.0000526
BBB 0.209
PPB 0.790956
VDSS 0.677
FU 0.339648
CYP1A2-inh 0.012
CYP1A2-sub 0.027
CYP2c19-inh 0.015
CYP2c19-sub 0.058
CYP2c9-inh 0.001
CYP2c9-sub 0.886
CYP2d6-inh 0.003
CYP2d6-sub 0.13
CYP3a4-inh 0.005
CYP3a4-sub 0.01
CL 0.644
T12 0.49
hERG 0.004
Ames 0.035
ROA 0.345
SkinSen 0.064
Carcinogencity 0.037
EI 0.007
Respiratory 0.169
NR-Aromatase 0.01
Antiviral Yes
Prediction 0.785455