Chemoinformaics analysis of  (+)-Leucodelphinidin


Molecular Weight 322.269 nRot 1
Heavy Atom Molecular Weight 308.157 nRig 17
Exact Molecular Weight 322.069 nRing 3
Solubility: LogS -3.026 nHRing 1
Solubility: LogP -0.272 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 8 APOL 40.8011
nHD 7 BPOL 15.7809
QED 0.38
Synth 3.816
Natural Product Likeliness 2.321
NR-PPAR-gamma 0.803
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.005
HIA 0.473
CACO-2 -6.462
MDCK 0.00000381
BBB 0.033
PPB 0.897411
VDSS 0.622
FU 0.117375
CYP1A2-inh 0.046
CYP1A2-sub 0.078
CYP2c19-inh 0.018
CYP2c19-sub 0.052
CYP2c9-inh 0.082
CYP2c9-sub 0.525
CYP2d6-inh 0.024
CYP2d6-sub 0.209
CYP3a4-inh 0.055
CYP3a4-sub 0.092
CL 11.7
T12 0.823
hERG 0.118
Ames 0.418
ROA 0.093
SkinSen 0.94
Carcinogencity 0.024
EI 0.67
Respiratory 0.05
NR-Aromatase 0.447
Antiviral Yes
Prediction 0.825062