Chemoinformaics analysis of 13-Hydroxymultiflorine


Molecular Weight 264.369 nRot 0
Heavy Atom Molecular Weight 240.177 nRig 21
Exact Molecular Weight 264.184 nRing 4
Solubility: LogS -1.053 nHRing 4
Solubility: LogP -0.304 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 4
No. of Carbon atom 15 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 4 APOL 44.857
nHD 1 BPOL 28.365
QED 0.692
Synth 4.836
Natural Product Likeliness 1.391
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.657
HIA 0.404
CACO-2 -5.094
MDCK 0.00000444
BBB 0.528
PPB 0.139917
VDSS 2.353
FU 0.93486
CYP1A2-inh 0.004
CYP1A2-sub 0.045
CYP2c19-inh 0.012
CYP2c19-sub 0.852
CYP2c9-inh 0
CYP2c9-sub 0.043
CYP2d6-inh 0.202
CYP2d6-sub 0.877
CYP3a4-inh 0
CYP3a4-sub 0.823
CL 18.929
T12 0.749
hERG 0.029
Ames 0.029
ROA 0.079
SkinSen 0.269
Carcinogencity 0.843
EI 0.061
Respiratory 0.633
NR-Aromatase 0.002
Antiviral Yes
Prediction 0.740261