Chemoinformaics analysis of Obtusifolin 2-glucoside


Molecular Weight 446.408 nRot 4
Heavy Atom Molecular Weight 424.232 nRig 24
Exact Molecular Weight 446.121 nRing 4
Solubility: LogS -4.476 nHRing 1
Solubility: LogP 1.706 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 54 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 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 59.4294
nHD 5 BPOL 29.0146
QED 0.358
Synth 3.893
Natural Product Likeliness 1.858
NR-PPAR-gamma 0.657
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.823
Pgp-sub 0.144
HIA 0.663
CACO-2 -5.841
MDCK 0.0000139
BBB 0.133
PPB 0.907419
VDSS 0.637
FU 0.0375629
CYP1A2-inh 0.092
CYP1A2-sub 0.151
CYP2c19-inh 0.024
CYP2c19-sub 0.08
CYP2c9-inh 0.035
CYP2c9-sub 0.127
CYP2d6-inh 0.062
CYP2d6-sub 0.159
CYP3a4-inh 0.122
CYP3a4-sub 0.117
CL 5.019
T12 0.173
hERG 0.099
Ames 0.895
ROA 0.09
SkinSen 0.096
Carcinogencity 0.628
EI 0.302
Respiratory 0.026
NR-Aromatase 0.357
Antiviral Yes
Prediction 0.929505