Chemoinformaics analysis of 3-HYDROXY-MUGENIC-ACID


Molecular Weight 336.297 nRot 10
Heavy Atom Molecular Weight 316.137 nRig 7
Exact Molecular Weight 336.117 nRing 1
Solubility: LogS -0.711 nHRing 1
Solubility: LogP -3.303 No. of Aliphatic Rings 1
Acid Count 3 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 12 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 8 APOL 42.7939
nHD 7 BPOL 24.9481
QED 0.19
Synth 4.453
Natural Product Likeliness 0.256
NR-PPAR-gamma 0.002
Lipinski Rejected
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.604
HIA 0.948
CACO-2 -6.281
MDCK 0.00352745
BBB 0.356
PPB 0.18367
VDSS 0.323
FU 0.848984
CYP1A2-inh 0.001
CYP1A2-sub 0.019
CYP2c19-inh 0.025
CYP2c19-sub 0.048
CYP2c9-inh 0.004
CYP2c9-sub 0.39
CYP2d6-inh 0.001
CYP2d6-sub 0.135
CYP3a4-inh 0.002
CYP3a4-sub 0.001
CL 1.458
T12 0.919
hERG 0.011
Ames 0.011
ROA 0.006
SkinSen 0.207
Carcinogencity 0.022
EI 0.008
Respiratory 0.181
NR-Aromatase 0.001
Antiviral Yes
Prediction 0.902941