Chemoinformaics analysis of KAEMPFEROL-3-O-ALPHA-L-(3-TRANS-P-COUMAROYL-RHAMNOPYRANOSIDE)


Molecular Weight 578.526 nRot 6
Heavy Atom Molecular Weight 552.318 nRig 32
Exact Molecular Weight 578.142 nRing 5
Solubility: LogS -4.497 nHRing 2
Solubility: LogP 3.44 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 68 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 42 No. of Aromatic Carbocycles 3
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 22
No. of Oxygen atom 12 No. of Arom Bond 23
nHA 12 APOL 77.0606
nHD 6 BPOL 34.7634
QED 0.145
Synth 4.188
Natural Product Likeliness 1.762
NR-PPAR-gamma 0.983
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.011
Pgp-sub 0.133
HIA 0.163
CACO-2 -6.061
MDCK 0.00000882
BBB 0.007
PPB 0.994749
VDSS 0.634
FU 0.0198516
CYP1A2-inh 0.378
CYP1A2-sub 0.04
CYP2c19-inh 0.323
CYP2c19-sub 0.05
CYP2c9-inh 0.707
CYP2c9-sub 0.95
CYP2d6-inh 0.852
CYP2d6-sub 0.363
CYP3a4-inh 0.524
CYP3a4-sub 0.066
CL 5.482
T12 0.796
hERG 0.182
Ames 0.722
ROA 0.055
SkinSen 0.5
Carcinogencity 0.164
EI 0.052
Respiratory 0.027
NR-Aromatase 0.959
Antiviral Yes
Prediction 0.642236