Chemoinformaics analysis of Leucopelargonidin


Molecular Weight 290.271 nRot 1
Heavy Atom Molecular Weight 276.159 nRig 17
Exact Molecular Weight 290.079 nRing 3
Solubility: LogS -3.19 nHRing 1
Solubility: LogP 0.551 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 6 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 6 No. of Arom Bond 12
nHA 6 APOL 39.1971
nHD 5 BPOL 15.7809
QED 0.542
Synth 3.496
Natural Product Likeliness 2.217
NR-PPAR-gamma 0.041
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.002
HIA 0.101
CACO-2 -5.975
MDCK 0.00000414
BBB 0.078
PPB 0.863333
VDSS 1.449
FU 0.174968
CYP1A2-inh 0.063
CYP1A2-sub 0.091
CYP2c19-inh 0.056
CYP2c19-sub 0.093
CYP2c9-inh 0.09
CYP2c9-sub 0.963
CYP2d6-inh 0.242
CYP2d6-sub 0.515
CYP3a4-inh 0.078
CYP3a4-sub 0.213
CL 10.767
T12 0.658
hERG 0.036
Ames 0.365
ROA 0.293
SkinSen 0.548
Carcinogencity 0.057
EI 0.178
Respiratory 0.051
NR-Aromatase 0.452
Antiviral Yes
Prediction 0.886547