Chemoinformaics analysis of L-alanine, n-propargyloxycarbonyl-, dodecyl ester


Molecular Weight 339.476 nRot 14
Heavy Atom Molecular Weight 306.212 nRig 3
Exact Molecular Weight 339.241 nRing 0
Solubility: LogS -5.108 nHRing 0
Solubility: LogP 5.163 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 33 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 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 58.0422
nHD 1 BPOL 38.8838
QED 0.293
Synth 2.778
Natural Product Likeliness -0.456
NR-PPAR-gamma 0.026
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.015
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.696
MDCK 0.0000269
BBB 0.816
PPB 0.9565
VDSS 0.975
FU 0.0157179
CYP1A2-inh 0.906
CYP1A2-sub 0.194
CYP2c19-inh 0.794
CYP2c19-sub 0.228
CYP2c9-inh 0.639
CYP2c9-sub 0.791
CYP2d6-inh 0.443
CYP2d6-sub 0.116
CYP3a4-inh 0.852
CYP3a4-sub 0.167
CL 3.687
T12 0.255
hERG 0.104
Ames 0.032
ROA 0.063
SkinSen 0.697
Carcinogencity 0.182
EI 0.269
Respiratory 0.604
NR-Aromatase 0.262
Antiviral Yes
Prediction 0.7961