Chemoinformaics analysis of Ethyl 3-hydroxydecanoate


Molecular Weight 216.321 nRot 9
Heavy Atom Molecular Weight 192.129 nRig 1
Exact Molecular Weight 216.173 nRing 0
Solubility: LogS -2.913 nHRing 0
Solubility: LogP 3.308 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 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 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 38.449
nHD 1 BPOL 26.681
QED 0.476
Synth 2.376
Natural Product Likeliness 0.92
NR-PPAR-gamma 0.376
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.38
Pgp-sub 0.272
HIA 0.003
CACO-2 -4.441
MDCK 0.0000402
BBB 0.969
PPB 0.839638
VDSS 0.695
FU 0.185367
CYP1A2-inh 0.861
CYP1A2-sub 0.648
CYP2c19-inh 0.577
CYP2c19-sub 0.481
CYP2c9-inh 0.445
CYP2c9-sub 0.654
CYP2d6-inh 0.011
CYP2d6-sub 0.082
CYP3a4-inh 0.066
CYP3a4-sub 0.199
CL 11.27
T12 0.781
hERG 0.042
Ames 0.011
ROA 0.014
SkinSen 0.875
Carcinogencity 0.185
EI 0.98
Respiratory 0.108
NR-Aromatase 0.018
Antiviral Yes
Prediction 0.718214