Chemoinformaics analysis of D-alanine, N-propargyloxycarbonyl-, isohexyl ester


Molecular Weight 255.314 nRot 7
Heavy Atom Molecular Weight 234.146 nRig 3
Exact Molecular Weight 255.147 nRing 0
Solubility: LogS -2.603 nHRing 0
Solubility: LogP 2.446 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 18 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 40.0207
nHD 1 BPOL 26.8453
QED 0.427
Synth 2.919
Natural Product Likeliness -0.497
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.399
MDCK 0.000100679
BBB 0.991
PPB 0.855434
VDSS 0.986
FU 0.097982
CYP1A2-inh 0.955
CYP1A2-sub 0.397
CYP2c19-inh 0.692
CYP2c19-sub 0.652
CYP2c9-inh 0.344
CYP2c9-sub 0.249
CYP2d6-inh 0.09
CYP2d6-sub 0.184
CYP3a4-inh 0.407
CYP3a4-sub 0.272
CL 6.423
T12 0.677
hERG 0.051
Ames 0.04
ROA 0.054
SkinSen 0.342
Carcinogencity 0.121
EI 0.189
Respiratory 0.463
NR-Aromatase 0.02
Antiviral Yes
Prediction 0.734358