Chemoinformaics analysis of 14-Hydroxygelsenicine


Molecular Weight 342.395 nRot 2
Heavy Atom Molecular Weight 320.219 nRig 24
Exact Molecular Weight 342.158 nRing 6
Solubility: LogS -3.897 nHRing 4
Solubility: LogP 1.89 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 47 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 2
No. of Carbon atom 19 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 51.8074
nHD 1 BPOL 28.1206
QED 0.883
Synth 6.375
Natural Product Likeliness 2.427
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.918
Pgp-sub 0.022
HIA 0.012
CACO-2 -4.851
MDCK 0.0000526
BBB 0.935
PPB 0.503804
VDSS 0.953
FU 0.321158
CYP1A2-inh 0.013
CYP1A2-sub 0.827
CYP2c19-inh 0.03
CYP2c19-sub 0.946
CYP2c9-inh 0.013
CYP2c9-sub 0.268
CYP2d6-inh 0.004
CYP2d6-sub 0.206
CYP3a4-inh 0.116
CYP3a4-sub 0.911
CL 7.425
T12 0.043
hERG 0.031
Ames 0.828
ROA 0.824
SkinSen 0.052
Carcinogencity 0.897
EI 0.01
Respiratory 0.816
NR-Aromatase 0.952
Antiviral No
Prediction 0.517748