Chemoinformaics analysis of MEDICAGENIC-ACID-3-O-TRIGLUCOSIDE


Molecular Weight 989.115 nRot 11
Heavy Atom Molecular Weight 912.507 nRig 46
Exact Molecular Weight 988.488 nRing 8
Solubility: LogS -1.74 nHRing 3
Solubility: LogP -0.69 No. of Aliphatic Rings 8
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 145 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 69 No. of Aromatic Carbocycles 0
nHetero 21 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 76 No. of Saturated Hetero Cycles 3
No. of Carbon atom 48 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 21 No. of Arom Bond 0
nHA 19 APOL 147.678
nHD 13 BPOL 88.3957
QED 0.085
Synth 6.478
Natural Product Likeliness 2.288
NR-PPAR-gamma 0.91
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.006
Pgp-sub 0.011
HIA 0.999
CACO-2 -6.432
MDCK 0.00033635
BBB 0.115
PPB 0.743606
VDSS 0.12
FU 0.167878
CYP1A2-inh 0
CYP1A2-sub 0.053
CYP2c19-inh 0
CYP2c19-sub 0.063
CYP2c9-inh 0
CYP2c9-sub 0.065
CYP2d6-inh 0
CYP2d6-sub 0.063
CYP3a4-inh 0.011
CYP3a4-sub 0.001
CL 0.622
T12 0.053
hERG 0.001
Ames 0.069
ROA 0.302
SkinSen 0
Carcinogencity 0.027
EI 0.002
Respiratory 0.029
NR-Aromatase 0.821
Antiviral Yes
Prediction 0.843289