Chemoinformaics analysis of CALCIUM-OXALATE


Molecular Weight 128.096 nRot 0
Heavy Atom Molecular Weight 128.096 nRig 2
Exact Molecular Weight 127.942 nRing 0
Solubility: LogS -0.22 nHRing 0
Solubility: LogP -2.797 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 7 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 0 No. of Saturated Hetero Cycles 0
No. of Carbon atom 2 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 29.348
nHD 0 BPOL 3.472
QED 0.287
Synth 4.214
Natural Product Likeliness -0.248
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.006
CACO-2 -4.738
MDCK 0.000104296
BBB 0.319
PPB 0.158081
VDSS 0.184
FU 0.701922
CYP1A2-inh 0.015
CYP1A2-sub 0.045
CYP2c19-inh 0.016
CYP2c19-sub 0.057
CYP2c9-inh 0.008
CYP2c9-sub 0.706
CYP2d6-inh 0.002
CYP2d6-sub 0.091
CYP3a4-inh 0.005
CYP3a4-sub 0.042
CL 1.936
T12 0.845
hERG 0.008
Ames 0.085
ROA 0.067
SkinSen 0.823
Carcinogencity 0.023
EI 0.988
Respiratory 0.043
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.618876