Chemoinformaics analysis of 1,2,3-PROPANETRIOL, DIACETATE


Molecular Weight 176.168 nRot 4
Heavy Atom Molecular Weight 164.072 nRig 2
Exact Molecular Weight 176.068 nRing 0
Solubility: LogS 0.272 nHRing 0
Solubility: LogP -0.595 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 23.7015
nHD 1 BPOL 17.2465
QED 0.583
Synth 2.725
Natural Product Likeliness 2.028
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.008
CACO-2 -4.95
MDCK 0.00042517
BBB 0.683
PPB 0.179108
VDSS 0.562
FU 0.848371
CYP1A2-inh 0.023
CYP1A2-sub 0.053
CYP2c19-inh 0.013
CYP2c19-sub 0.134
CYP2c9-inh 0.001
CYP2c9-sub 0.07
CYP2d6-inh 0.099
CYP2d6-sub 0.188
CYP3a4-inh 0.017
CYP3a4-sub 0.172
CL 2.902
T12 0.934
hERG 0.015
Ames 0.335
ROA 0.011
SkinSen 0.207
Carcinogencity 0.628
EI 0.237
Respiratory 0.01
NR-Aromatase 0.003
Antiviral No
Prediction 0.922604