Chemoinformaics analysis of Regholarrhenine F


Molecular Weight 388.64 nRot 4
Heavy Atom Molecular Weight 344.288 nRig 20
Exact Molecular Weight 388.345 nRing 4
Solubility: LogS -3.696 nHRing 0
Solubility: LogP 4.312 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 4
Atoms Count 72 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 3 APOL 74.0909
nHD 1 BPOL 47.5611
QED 0.722
Synth 4.658
Natural Product Likeliness 2.48
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.002
HIA 0.008
CACO-2 -5.235
MDCK 0.00000425
BBB 0.277
PPB 0.634337
VDSS 1.544
FU 0.464019
CYP1A2-inh 0.021
CYP1A2-sub 0.142
CYP2c19-inh 0.015
CYP2c19-sub 0.992
CYP2c9-inh 0.02
CYP2c9-sub 0.053
CYP2d6-inh 0.838
CYP2d6-sub 0.941
CYP3a4-inh 0.075
CYP3a4-sub 0.911
CL 18.386
T12 0.033
hERG 0.051
Ames 0.013
ROA 0.125
SkinSen 0.015
Carcinogencity 0.344
EI 0.007
Respiratory 0.983
NR-Aromatase 0.002
Antiviral No
Prediction 0.638667