Chemoinformaics analysis of 3-HYDROXY-2-METHYLIDENE-BUTYRIC-ACID-ANGELATE


Molecular Weight 132.159 nRot 2
Heavy Atom Molecular Weight 120.063 nRig 1
Exact Molecular Weight 132.079 nRing 0
Solubility: LogS 0.569 nHRing 0
Solubility: LogP 0.236 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 3 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 6 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 20.4275
nHD 1 BPOL 14.6425
QED 0.55
Synth 2.33
Natural Product Likeliness 1.397
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.013
CACO-2 -4.418
MDCK 0.000148057
BBB 0.969
PPB 0.149545
VDSS 0.494
FU 0.826477
CYP1A2-inh 0.052
CYP1A2-sub 0.334
CYP2c19-inh 0.041
CYP2c19-sub 0.811
CYP2c9-inh 0.014
CYP2c9-sub 0.404
CYP2d6-inh 0.009
CYP2d6-sub 0.247
CYP3a4-inh 0.007
CYP3a4-sub 0.215
CL 8.651
T12 0.814
hERG 0.013
Ames 0.008
ROA 0.006
SkinSen 0.197
Carcinogencity 0.064
EI 0.98
Respiratory 0.013
NR-Aromatase 0.004
Antiviral No
Prediction 0.967479