Chemoinformaics analysis of Dipsacussaponin A


Molecular Weight 163.152 nRot 2
Heavy Atom Molecular Weight 156.096 nRig 6
Exact Molecular Weight 163.04 nRing 1
Solubility: LogS -2.94 nHRing 0
Solubility: LogP 3.059 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 2 APOL 22.1036
nHD 1 BPOL 8.75845
QED 0.515
Synth 1
Natural Product Likeliness -0.773
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.015
HIA 0.003
CACO-2 -4.114
MDCK 0.0000258
BBB 0.872
PPB 0.907456
VDSS 2.411
FU 0.0808552
CYP1A2-inh 0.968
CYP1A2-sub 0.852
CYP2c19-inh 0.763
CYP2c19-sub 0.406
CYP2c9-inh 0.24
CYP2c9-sub 0.156
CYP2d6-inh 0.173
CYP2d6-sub 0.179
CYP3a4-inh 0.023
CYP3a4-sub 0.326
CL 10.388
T12 0.717
hERG 0.054
Ames 0.022
ROA 0.034
SkinSen 0.551
Carcinogencity 0.411
EI 0.995
Respiratory 0.129
NR-Aromatase 0.005
Antiviral No
Prediction 0.835112