Chemoinformaics analysis of 9,10-DIMETHOXYPTEROCARPAN-3-O-BETA-D-GLUCOSIDE


Molecular Weight 462.451 nRot 5
Heavy Atom Molecular Weight 436.243 nRig 26
Exact Molecular Weight 462.153 nRing 5
Solubility: LogS -3.735 nHRing 3
Solubility: LogP 0.488 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 10 No. of Arom Bond 12
nHA 10 APOL 63.7666
nHD 4 BPOL 36.4994
QED 0.497
Synth 4.236
Natural Product Likeliness 2.226
NR-PPAR-gamma 0.038
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.253
HIA 0.041
CACO-2 -5.858
MDCK 0.0000408
BBB 0.394
PPB 0.829397
VDSS 0.499
FU 0.143691
CYP1A2-inh 0.016
CYP1A2-sub 0.586
CYP2c19-inh 0.018
CYP2c19-sub 0.9
CYP2c9-inh 0.006
CYP2c9-sub 0.571
CYP2d6-inh 0.009
CYP2d6-sub 0.661
CYP3a4-inh 0.045
CYP3a4-sub 0.647
CL 3.583
T12 0.097
hERG 0.093
Ames 0.484
ROA 0.109
SkinSen 0.087
Carcinogencity 0.839
EI 0.006
Respiratory 0.029
NR-Aromatase 0.845
Antiviral Yes
Prediction 0.969431