Chemoinformaics analysis of 13-alpha-Hydroxymultiflorine


Molecular Weight 262.353 nRot 0
Heavy Atom Molecular Weight 240.177 nRig 21
Exact Molecular Weight 262.168 nRing 4
Solubility: LogS -1.057 nHRing 4
Solubility: LogP 0.533 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 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 22 No. of Saturated Hetero Cycles 3
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 4 APOL 43.5234
nHD 1 BPOL 26.3586
QED 0.695
Synth 5.117
Natural Product Likeliness 2.047
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.998
HIA 0.085
CACO-2 -5.069
MDCK 0.0000269
BBB 0.385
PPB 0.170165
VDSS 1.483
FU 0.835232
CYP1A2-inh 0.016
CYP1A2-sub 0.067
CYP2c19-inh 0.028
CYP2c19-sub 0.817
CYP2c9-inh 0.006
CYP2c9-sub 0.068
CYP2d6-inh 0.018
CYP2d6-sub 0.537
CYP3a4-inh 0.012
CYP3a4-sub 0.298
CL 15.036
T12 0.713
hERG 0.024
Ames 0.15
ROA 0.024
SkinSen 0.963
Carcinogencity 0.932
EI 0.884
Respiratory 0.966
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.754697