Chemoinformaics analysis of 3-Hydroxy-1-oxacyclopentacosan-2-one


Molecular Weight 382.629 nRot 0
Heavy Atom Molecular Weight 336.261 nRig 26
Exact Molecular Weight 382.345 nRing 1
Solubility: LogS -5.633 nHRing 1
Solubility: LogP 8.249 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 73 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 1
No. of Carbon atom 24 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 73.1585
nHD 1 BPOL 48.7515
QED 0.486
Synth 2.996
Natural Product Likeliness 0.271
NR-PPAR-gamma 0.82
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.007
CACO-2 -5.221
MDCK 0.0000107
BBB 0.026
PPB 0.974836
VDSS 1.195
FU 0.0134347
CYP1A2-inh 0.1
CYP1A2-sub 0.177
CYP2c19-inh 0.19
CYP2c19-sub 0.049
CYP2c9-inh 0.057
CYP2c9-sub 0.95
CYP2d6-inh 0.035
CYP2d6-sub 0.035
CYP3a4-inh 0.13
CYP3a4-sub 0.014
CL 4.01
T12 0.352
hERG 0.119
Ames 0.018
ROA 0.03
SkinSen 0.955
Carcinogencity 0.04
EI 0.931
Respiratory 0.941
NR-Aromatase 0.263
Antiviral Yes
Prediction 0.723382