Chemoinformaics analysis of Regholarrhenine B


Molecular Weight 327.468 nRot 0
Heavy Atom Molecular Weight 298.236 nRig 25
Exact Molecular Weight 327.22 nRing 5
Solubility: LogS -3.992 nHRing 1
Solubility: LogP 2.52 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 53 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 29 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 4
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 57.111
nHD 2 BPOL 30.531
QED 0.673
Synth 5.494
Natural Product Likeliness 3.116
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.002
HIA 0.058
CACO-2 -4.795
MDCK 0.0000108
BBB 0.93
PPB 0.537095
VDSS 0.915
FU 0.45347
CYP1A2-inh 0.02
CYP1A2-sub 0.188
CYP2c19-inh 0.033
CYP2c19-sub 0.802
CYP2c9-inh 0.023
CYP2c9-sub 0.098
CYP2d6-inh 0.458
CYP2d6-sub 0.238
CYP3a4-inh 0.791
CYP3a4-sub 0.709
CL 13.962
T12 0.165
hERG 0.047
Ames 0.007
ROA 0.608
SkinSen 0.065
Carcinogencity 0.824
EI 0.007
Respiratory 0.971
NR-Aromatase 0.006
Antiviral No
Prediction 0.649026