Chemoinformaics analysis of 11,14-Dihydroxygelsenicine


Molecular Weight 358.394 nRot 2
Heavy Atom Molecular Weight 336.218 nRig 24
Exact Molecular Weight 358.153 nRing 6
Solubility: LogS -3.801 nHRing 4
Solubility: LogP 1.532 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 48 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 7 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 5 No. of Arom Bond 6
nHA 6 APOL 52.6094
nHD 2 BPOL 28.1206
QED 0.828
Synth 6.517
Natural Product Likeliness 2.66
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.012
Pgp-sub 0.19
HIA 0.059
CACO-2 -4.975
MDCK 0.000015
BBB 0.339
PPB 0.499535
VDSS 0.984
FU 0.332224
CYP1A2-inh 0.012
CYP1A2-sub 0.803
CYP2c19-inh 0.027
CYP2c19-sub 0.896
CYP2c9-inh 0.015
CYP2c9-sub 0.471
CYP2d6-inh 0.006
CYP2d6-sub 0.228
CYP3a4-inh 0.115
CYP3a4-sub 0.851
CL 10.121
T12 0.095
hERG 0.033
Ames 0.784
ROA 0.736
SkinSen 0.09
Carcinogencity 0.868
EI 0.009
Respiratory 0.691
NR-Aromatase 0.956
Antiviral Yes
Prediction 0.51158