Chemoinformaics analysis of Pterosin D 3-O-glucoside


Molecular Weight 410.463 nRot 5
Heavy Atom Molecular Weight 380.223 nRig 17
Exact Molecular Weight 410.194 nRing 3
Solubility: LogS -1.917 nHRing 1
Solubility: LogP 0.72 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 59 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 29 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 8 No. of Arom Bond 6
nHA 8 APOL 61.4898
nHD 5 BPOL 34.4362
QED 0.455
Synth 4.452
Natural Product Likeliness 2.211
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.023
Pgp-sub 0.84
HIA 0.835
CACO-2 -5.397
MDCK 0.000011
BBB 0.163
PPB 0.767182
VDSS 1.159
FU 0.207327
CYP1A2-inh 0.029
CYP1A2-sub 0.104
CYP2c19-inh 0.015
CYP2c19-sub 0.557
CYP2c9-inh 0.002
CYP2c9-sub 0.091
CYP2d6-inh 0.002
CYP2d6-sub 0.14
CYP3a4-inh 0.007
CYP3a4-sub 0.143
CL 1.688
T12 0.531
hERG 0.023
Ames 0.816
ROA 0.078
SkinSen 0.199
Carcinogencity 0.039
EI 0.017
Respiratory 0.034
NR-Aromatase 0.651
Antiviral No
Prediction 0.537223