Chemoinformaics analysis of SCUTELLAREIN 6-GLUCOSIDE


Molecular Weight 448.38 nRot 4
Heavy Atom Molecular Weight 428.22 nRig 24
Exact Molecular Weight 448.101 nRing 4
Solubility: LogS -3.74 nHRing 2
Solubility: LogP -0.031 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 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 16
No. of Oxygen atom 11 No. of Arom Bond 17
nHA 11 APOL 57.2279
nHD 7 BPOL 26.1401
QED 0.279
Synth 3.951
Natural Product Likeliness 2.051
NR-PPAR-gamma 0.936
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.852
HIA 0.816
CACO-2 -6.117
MDCK 0.0000173
BBB 0.055
PPB 0.880197
VDSS 0.865
FU 0.130741
CYP1A2-inh 0.053
CYP1A2-sub 0.04
CYP2c19-inh 0.014
CYP2c19-sub 0.057
CYP2c9-inh 0.007
CYP2c9-sub 0.43
CYP2d6-inh 0.019
CYP2d6-sub 0.185
CYP3a4-inh 0.028
CYP3a4-sub 0.021
CL 2.514
T12 0.655
hERG 0.059
Ames 0.663
ROA 0.072
SkinSen 0.19
Carcinogencity 0.163
EI 0.015
Respiratory 0.042
NR-Aromatase 0.909
Antiviral Yes
Prediction 0.916217