Chemoinformaics analysis of Butane-2,3-diyl diacetate


Molecular Weight 174.196 nRot 3
Heavy Atom Molecular Weight 160.084 nRig 14
Exact Molecular Weight 174.089 nRing 0
Solubility: LogS -4.349 nHRing 0
Solubility: LogP 4.054 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 25.9031
nHD 0 BPOL 19.2529
QED 0.761
Synth 1.65
Natural Product Likeliness 0.163
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.909
Pgp-sub 0
HIA 0.008
CACO-2 -4.595
MDCK 0.0000275
BBB 0.2
PPB 0.99128
VDSS 0.878
FU 0.0165455
CYP1A2-inh 0.989
CYP1A2-sub 0.153
CYP2c19-inh 0.949
CYP2c19-sub 0.072
CYP2c9-inh 0.696
CYP2c9-sub 0.664
CYP2d6-inh 0.124
CYP2d6-sub 0.353
CYP3a4-inh 0.098
CYP3a4-sub 0.209
CL 11.913
T12 0.819
hERG 0.224
Ames 0.018
ROA 0.019
SkinSen 0.962
Carcinogencity 0.164
EI 0.971
Respiratory 0.258
NR-Aromatase 0.033
Antiviral No
Prediction 0.924597