Chemoinformaics analysis of  Hapepunine-3-O-Alpha-L-Rhamno...Glucopyranoside


Molecular Weight 737.972 nRot 7
Heavy Atom Molecular Weight 670.436 nRig 38
Exact Molecular Weight 737.471 nRing 7
Solubility: LogS -4.238 nHRing 3
Solubility: LogP 3.585 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 119 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 52 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 67 No. of Saturated Hetero Cycles 3
No. of Carbon atom 40 No. of Saturated Rings 6
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 12 APOL 121.397
nHD 7 BPOL 75.8689
QED 0.189
Synth 5.834
Natural Product Likeliness 2.508
NR-PPAR-gamma 0.006
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.92
Pgp-sub 0.429
HIA 0.96
CACO-2 -5.69
MDCK 0.0000837
BBB 0.006
PPB 0.794767
VDSS 0.435
FU 0.115292
CYP1A2-inh 0.005
CYP1A2-sub 0.166
CYP2c19-inh 0.005
CYP2c19-sub 0.807
CYP2c9-inh 0.003
CYP2c9-sub 0.017
CYP2d6-inh 0.014
CYP2d6-sub 0.163
CYP3a4-inh 0.033
CYP3a4-sub 0.185
CL 1.553
T12 0.614
hERG 0.958
Ames 0.081
ROA 0.369
SkinSen 0.922
Carcinogencity 0.351
EI 0.009
Respiratory 0.976
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.852754