Chemoinformaics analysis of Regholarrhenine D


Molecular Weight 358.57 nRot 1
Heavy Atom Molecular Weight 320.266 nRig 24
Exact Molecular Weight 358.298 nRing 5
Solubility: LogS -3.472 nHRing 1
Solubility: LogP 4.219 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 64 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 3 APOL 66.7501
nHD 1 BPOL 40.4019
QED 0.696
Synth 5.157
Natural Product Likeliness 2.157
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.017
CACO-2 -4.83
MDCK 0.00000479
BBB 0.886
PPB 0.663859
VDSS 1.37
FU 0.306514
CYP1A2-inh 0.035
CYP1A2-sub 0.511
CYP2c19-inh 0.031
CYP2c19-sub 0.987
CYP2c9-inh 0.053
CYP2c9-sub 0.139
CYP2d6-inh 0.942
CYP2d6-sub 0.925
CYP3a4-inh 0.102
CYP3a4-sub 0.869
CL 18.253
T12 0.032
hERG 0.131
Ames 0.02
ROA 0.115
SkinSen 0.015
Carcinogencity 0.414
EI 0.008
Respiratory 0.981
NR-Aromatase 0.003
Antiviral No
Prediction 0.710103