Chemoinformaics analysis of Skullcapflavone II


Molecular Weight 374.345 nRot 5
Heavy Atom Molecular Weight 356.201 nRig 18
Exact Molecular Weight 374.1 nRing 3
Solubility: LogS -3.758 nHRing 1
Solubility: LogP 2.801 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 8 No. of Arom Bond 17
nHA 8 APOL 50.1483
nHD 2 BPOL 27.6057
QED 0.702
Synth 2.669
Natural Product Likeliness 1.394
NR-PPAR-gamma 0.783
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.994
Pgp-sub 0.001
HIA 0.037
CACO-2 -4.792
MDCK 0.0000223
BBB 0.008
PPB 0.800742
VDSS 0.804
FU 0.242585
CYP1A2-inh 0.574
CYP1A2-sub 0.977
CYP2c19-inh 0.258
CYP2c19-sub 0.684
CYP2c9-inh 0.753
CYP2c9-sub 0.845
CYP2d6-inh 0.033
CYP2d6-sub 0.766
CYP3a4-inh 0.406
CYP3a4-sub 0.54
CL 2.683
T12 0.395
hERG 0.381
Ames 0.457
ROA 0.446
SkinSen 0.109
Carcinogencity 0.042
EI 0.397
Respiratory 0.072
NR-Aromatase 0.885
Antiviral Yes
Prediction 0.916334