Chemoinformaics analysis of [(2R)-3-ACETYLOXY-2-HYDROXYPROPYL] 2-AMINOETHYL PHOSPHATE


Molecular Weight 256.171 nRot 8
Heavy Atom Molecular Weight 241.051 nRig 10
Exact Molecular Weight 256.059 nRing 0
Solubility: LogS -1.869 nHRing 0
Solubility: LogP 1.772 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 8 APOL 32.0359
nHD 2 BPOL 30.1301
QED 0.565
Synth 2.002
Natural Product Likeliness 0.339
NR-PPAR-gamma 0.034
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.004
HIA 0.008
CACO-2 -4.489
MDCK 0.0000129
BBB 0.43
PPB 0.794998
VDSS 0.904
FU 0.171226
CYP1A2-inh 0.937
CYP1A2-sub 0.763
CYP2c19-inh 0.539
CYP2c19-sub 0.171
CYP2c9-inh 0.165
CYP2c9-sub 0.93
CYP2d6-inh 0.669
CYP2d6-sub 0.873
CYP3a4-inh 0.089
CYP3a4-sub 0.169
CL 12.062
T12 0.889
hERG 0.017
Ames 0.244
ROA 0.961
SkinSen 0.902
Carcinogencity 0.134
EI 0.993
Respiratory 0.956
NR-Aromatase 0.796
Antiviral No
Prediction 0.809729