Chemoinformaics analysis of medicagenic-acid


Molecular Weight 245.322 nRot 2
Heavy Atom Molecular Weight 226.17 nRig 0
Exact Molecular Weight 245.142 nRing 3
Solubility: LogS -5.926 nHRing 2
Solubility: LogP 5.86 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 2
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 3 APOL 40.4231
nHD 0 BPOL 23.3749
QED 0.479
Synth 2.218
Natural Product Likeliness 1.041
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.01
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.331
MDCK 0.0000129
BBB 0.613
PPB 0.974362
VDSS 3.009
FU 0.0248812
CYP1A2-inh 0.933
CYP1A2-sub 0.429
CYP2c19-inh 0.555
CYP2c19-sub 0.701
CYP2c9-inh 0.452
CYP2c9-sub 0.887
CYP2d6-inh 0.097
CYP2d6-sub 0.093
CYP3a4-inh 0.096
CYP3a4-sub 0.117
CL 6.572
T12 0.171
hERG 0.058
Ames 0.006
ROA 0.041
SkinSen 0.863
Carcinogencity 0.052
EI 0.975
Respiratory 0.465
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.789121