Chemoinformaics analysis of JACEIDIN-7-RHAMNOSIDE


Molecular Weight 506.46 nRot 6
Heavy Atom Molecular Weight 480.252 nRig 24
Exact Molecular Weight 506.142 nRing 4
Solubility: LogS -4.095 nHRing 2
Solubility: LogP 1.553 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 62 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 36 No. of Aromatic Carbocycles 2
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 24 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 12 No. of Arom Bond 17
nHA 12 APOL 67.0406
nHD 5 BPOL 37.3674
QED 0.322
Synth 4.049
Natural Product Likeliness 1.908
NR-PPAR-gamma 0.957
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.406
Pgp-sub 0.937
HIA 0.238
CACO-2 -5.812
MDCK 0.0000254
BBB 0.047
PPB 0.741152
VDSS 0.863
FU 0.27897
CYP1A2-inh 0.033
CYP1A2-sub 0.958
CYP2c19-inh 0.016
CYP2c19-sub 0.494
CYP2c9-inh 0.015
CYP2c9-sub 0.6
CYP2d6-inh 0.033
CYP2d6-sub 0.266
CYP3a4-inh 0.083
CYP3a4-sub 0.076
CL 5.015
T12 0.642
hERG 0.031
Ames 0.656
ROA 0.105
SkinSen 0.029
Carcinogencity 0.12
EI 0.015
Respiratory 0.039
NR-Aromatase 0.851
Antiviral Yes
Prediction 0.887427