Chemoinformaics analysis of 8-Acetoxy-5-hydroxyumbelliprenin


Molecular Weight 440.536 nRot 10
Heavy Atom Molecular Weight 408.28 nRig 16
Exact Molecular Weight 440.22 nRing 2
Solubility: LogS -4.915 nHRing 1
Solubility: LogP 3.94 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 64 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 6 No. of Arom Bond 11
nHA 6 APOL 69.5694
nHD 1 BPOL 39.0466
QED 0.314
Synth 3.906
Natural Product Likeliness 1.934
NR-PPAR-gamma 0.4
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.059
Pgp-sub 0.636
HIA 0.871
CACO-2 -4.762
MDCK 0.0000221
BBB 0.112
PPB 0.953744
VDSS 1.185
FU 0.0661661
CYP1A2-inh 0.703
CYP1A2-sub 0.385
CYP2c19-inh 0.902
CYP2c19-sub 0.206
CYP2c9-inh 0.823
CYP2c9-sub 0.899
CYP2d6-inh 0.688
CYP2d6-sub 0.76
CYP3a4-inh 0.672
CYP3a4-sub 0.354
CL 10.425
T12 0.417
hERG 0.005
Ames 0.072
ROA 0.029
SkinSen 0.19
Carcinogencity 0.068
EI 0.01
Respiratory 0.498
NR-Aromatase 0.714
Antiviral Yes
Prediction 0.728733