Chemoinformaics analysis of 4,21-Dehydrogeissoschizine


Molecular Weight 351.426 nRot 2
Heavy Atom Molecular Weight 328.242 nRig 12
Exact Molecular Weight 351.17 nRing 4
Solubility: LogS -0.492 nHRing 3
Solubility: LogP 0.239 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 3 No. of Arom Bond 10
nHA 3 APOL 55.0122
nHD 2 BPOL 27.9578
QED 0.745
Synth 3.881
Natural Product Likeliness 0.926
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.101
Pgp-sub 0.157
HIA 0.399
CACO-2 -4.931
MDCK 0.00000527
BBB 0.572
PPB 0.264437
VDSS 1.308
FU 0.827703
CYP1A2-inh 0.004
CYP1A2-sub 0.075
CYP2c19-inh 0.014
CYP2c19-sub 0.962
CYP2c9-inh 0
CYP2c9-sub 0.054
CYP2d6-inh 0.543
CYP2d6-sub 0.905
CYP3a4-inh 0.001
CYP3a4-sub 0.736
CL 11.613
T12 0.734
hERG 0.096
Ames 0.119
ROA 0.05
SkinSen 0.732
Carcinogencity 0.473
EI 0.019
Respiratory 0.948
NR-Aromatase 0.001
Antiviral Yes
Prediction 0.66832