Chemoinformaics analysis of MEDICAGENIC-ACID-3-O-BETA-D-GLUCOSIDE


Molecular Weight 664.833 nRot 5
Heavy Atom Molecular Weight 608.385 nRig 34
Exact Molecular Weight 664.382 nRing 6
Solubility: LogS -3.327 nHRing 1
Solubility: LogP 2.897 No. of Aliphatic Rings 6
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 103 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 47 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 1
No. of Carbon atom 36 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 9 APOL 106.282
nHD 7 BPOL 61.3876
QED 0.169
Synth 5.455
Natural Product Likeliness 2.933
NR-PPAR-gamma 0.943
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.905
CACO-2 -6.02
MDCK 0.0000712
BBB 0.085
PPB 0.916991
VDSS 0.381
FU 0.101302
CYP1A2-inh 0
CYP1A2-sub 0.319
CYP2c19-inh 0.001
CYP2c19-sub 0.589
CYP2c9-inh 0.001
CYP2c9-sub 0.148
CYP2d6-inh 0.001
CYP2d6-sub 0.101
CYP3a4-inh 0.035
CYP3a4-sub 0.027
CL 1.277
T12 0.07
hERG 0
Ames 0.068
ROA 0.21
SkinSen 0.002
Carcinogencity 0.058
EI 0.005
Respiratory 0.318
NR-Aromatase 0.856
Antiviral Yes
Prediction 0.815517