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


Molecular Weight 311.422 nRot 12
Heavy Atom Molecular Weight 282.19 nRig 3
Exact Molecular Weight 311.21 nRing 0
Solubility: LogS -4.159 nHRing 0
Solubility: LogP 4.249 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 29 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 52.035
nHD 1 BPOL 34.871
QED 0.341
Synth 2.769
Natural Product Likeliness -0.497
NR-PPAR-gamma 0.018
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.011
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.622
MDCK 0.0000329
BBB 0.93
PPB 0.946148
VDSS 0.937
FU 0.0206394
CYP1A2-inh 0.948
CYP1A2-sub 0.302
CYP2c19-inh 0.844
CYP2c19-sub 0.376
CYP2c9-inh 0.646
CYP2c9-sub 0.619
CYP2d6-inh 0.296
CYP2d6-sub 0.15
CYP3a4-inh 0.828
CYP3a4-sub 0.191
CL 4.402
T12 0.37
hERG 0.085
Ames 0.038
ROA 0.069
SkinSen 0.593
Carcinogencity 0.176
EI 0.268
Respiratory 0.55
NR-Aromatase 0.245
Antiviral Yes
Prediction 0.698384