Chemoinformaics analysis of (3S)-O-(N-Methoxy-N-D-glucosylglycyl)betulinic acid


Molecular Weight 728.653 nRot 15
Heavy Atom Molecular Weight 688.333 nRig 3
Exact Molecular Weight 728.216 nRing 4
Solubility: LogS -1.721 nHRing 2
Solubility: LogP 2.392 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 91 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 51 No. of Aromatic Carbocycles 2
nHetero 19 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 2
No. of Carbon atom 32 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 19 No. of Arom Bond 12
nHA 18 APOL 95.3497
nHD 10 BPOL 53.1483
QED 0.484
Synth 3.953
Natural Product Likeliness 2.87
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.346
MDCK 0.0000313
BBB 0.997
PPB 0.699795
VDSS 1.626
FU 0.331437
CYP1A2-inh 0.048
CYP1A2-sub 0.447
CYP2c19-inh 0.062
CYP2c19-sub 0.832
CYP2c9-inh 0.024
CYP2c9-sub 0.409
CYP2d6-inh 0.02
CYP2d6-sub 0.308
CYP3a4-inh 0.244
CYP3a4-sub 0.376
CL 8.467
T12 0.776
hERG 0.018
Ames 0.01
ROA 0.129
SkinSen 0.953
Carcinogencity 0.379
EI 0.991
Respiratory 0.581
NR-Aromatase 0.043
Antiviral Yes
Prediction 0.814954