Chemoinformaics analysis of 2-Hydroxy-2-methyl-but-3-enyl 2-methyl-2(Z)-butenoate


Molecular Weight 184.235 nRot 4
Heavy Atom Molecular Weight 168.107 nRig 3
Exact Molecular Weight 184.11 nRing 0
Solubility: LogS -1.354 nHRing 0
Solubility: LogP 1.568 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 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 10 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 29.7747
nHD 1 BPOL 18.6553
QED 0.408
Synth 3.674
Natural Product Likeliness 2.291
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.016
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.284
MDCK 0.0000296
BBB 0.975
PPB 0.680867
VDSS 0.834
FU 0.423275
CYP1A2-inh 0.242
CYP1A2-sub 0.658
CYP2c19-inh 0.49
CYP2c19-sub 0.847
CYP2c9-inh 0.091
CYP2c9-sub 0.17
CYP2d6-inh 0.176
CYP2d6-sub 0.081
CYP3a4-inh 0.516
CYP3a4-sub 0.371
CL 6.21
T12 0.777
hERG 0.012
Ames 0.035
ROA 0.05
SkinSen 0.507
Carcinogencity 0.111
EI 0.974
Respiratory 0.262
NR-Aromatase 0.06
Antiviral No
Prediction 0.930576