Chemoinformaics analysis of ISOPROPYLIDENE-ACETIC-ACID


Molecular Weight 298.467 nRot 15
Heavy Atom Molecular Weight 264.195 nRig 2
Exact Molecular Weight 298.251 nRing 0
Solubility: LogS -4.239 nHRing 0
Solubility: LogP 5.299 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 2 APOL 55.137
nHD 2 BPOL 34.977
QED 0.327
Synth 2.708
Natural Product Likeliness 1.56
NR-PPAR-gamma 0.985
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.04
HIA 0.023
CACO-2 -4.981
MDCK 0.0000343
BBB 0.343
PPB 0.975316
VDSS 0.54
FU 0.017981
CYP1A2-inh 0.076
CYP1A2-sub 0.195
CYP2c19-inh 0.03
CYP2c19-sub 0.109
CYP2c9-inh 0.175
CYP2c9-sub 0.983
CYP2d6-inh 0.003
CYP2d6-sub 0.085
CYP3a4-inh 0.025
CYP3a4-sub 0.018
CL 6.298
T12 0.757
hERG 0.029
Ames 0.004
ROA 0.004
SkinSen 0.942
Carcinogencity 0.076
EI 0.96
Respiratory 0.237
NR-Aromatase 0.229
Antiviral Yes
Prediction 0.556757