Chemoinformaics analysis of Butyl 3-hydroxybutanoate


Molecular Weight 160.213 nRot 5
Heavy Atom Molecular Weight 144.085 nRig 1
Exact Molecular Weight 160.11 nRing 0
Solubility: LogS -1.105 nHRing 0
Solubility: LogP 1.278 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 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 3 No. of Arom Bond 0
nHA 3 APOL 26.4347
nHD 1 BPOL 18.6553
QED 0.484
Synth 2.485
Natural Product Likeliness 0.825
NR-PPAR-gamma 0.074
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.091
HIA 0.005
CACO-2 -4.288
MDCK 0.0000794
BBB 0.886
PPB 0.236475
VDSS 0.75
FU 0.710624
CYP1A2-inh 0.504
CYP1A2-sub 0.305
CYP2c19-inh 0.211
CYP2c19-sub 0.724
CYP2c9-inh 0.055
CYP2c9-sub 0.55
CYP2d6-inh 0.008
CYP2d6-sub 0.158
CYP3a4-inh 0.017
CYP3a4-sub 0.265
CL 11.109
T12 0.857
hERG 0.027
Ames 0.027
ROA 0.016
SkinSen 0.353
Carcinogencity 0.199
EI 0.979
Respiratory 0.037
NR-Aromatase 0.007
Antiviral No
Prediction 0.935387