Chemoinformaics analysis of AURANTIOBTUSIN-BETA-D-GLUCOSIDE


Molecular Weight 492.433 nRot 5
Heavy Atom Molecular Weight 468.241 nRig 24
Exact Molecular Weight 492.127 nRing 4
Solubility: LogS -2.903 nHRing 1
Solubility: LogP 1.023 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 59 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 35 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 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 12 No. of Arom Bond 12
nHA 12 APOL 64.037
nHD 6 BPOL 32.757
QED 0.265
Synth 4.135
Natural Product Likeliness 2.027
NR-PPAR-gamma 0.893
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.56
Pgp-sub 0.979
HIA 0.858
CACO-2 -6.256
MDCK 0.0000143
BBB 0.038
PPB 0.795157
VDSS 0.619
FU 0.108268
CYP1A2-inh 0.023
CYP1A2-sub 0.263
CYP2c19-inh 0.009
CYP2c19-sub 0.134
CYP2c9-inh 0.003
CYP2c9-sub 0.107
CYP2d6-inh 0.002
CYP2d6-sub 0.146
CYP3a4-inh 0.051
CYP3a4-sub 0.129
CL 6.286
T12 0.202
hERG 0.028
Ames 0.843
ROA 0.072
SkinSen 0.032
Carcinogencity 0.218
EI 0.013
Respiratory 0.036
NR-Aromatase 0.636
Antiviral Yes
Prediction 0.943699