Chemoinformaics analysis of 1-Stearoyl-sn-glycerol


Molecular Weight 358.563 nRot 19
Heavy Atom Molecular Weight 316.227 nRig 1
Exact Molecular Weight 358.308 nRing 0
Solubility: LogS -4.85 nHRing 0
Solubility: LogP 6.757 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 67 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 66.2833
nHD 2 BPOL 44.7387
QED 0.248
Synth 2.536
Natural Product Likeliness 0.65
NR-PPAR-gamma 0.891
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.947
HIA 0.006
CACO-2 -4.84
MDCK 0.0000271
BBB 0.07
PPB 0.973715
VDSS 0.702
FU 0.0156256
CYP1A2-inh 0.349
CYP1A2-sub 0.152
CYP2c19-inh 0.271
CYP2c19-sub 0.051
CYP2c9-inh 0.171
CYP2c9-sub 0.854
CYP2d6-inh 0.017
CYP2d6-sub 0.047
CYP3a4-inh 0.371
CYP3a4-sub 0.046
CL 7.731
T12 0.506
hERG 0.293
Ames 0.01
ROA 0.014
SkinSen 0.938
Carcinogencity 0.077
EI 0.594
Respiratory 0.469
NR-Aromatase 0.189
Antiviral Yes
Prediction 0.787489