Chemoinformaics analysis of 10-Chlorostrictosidine


Molecular Weight 565.019 nRot 7
Heavy Atom Molecular Weight 531.755 nRig 29
Exact Molecular Weight 564.187 nRing 5
Solubility: LogS -2.217 nHRing 4
Solubility: LogP 0.95 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 39 No. of Aromatic Carbocycles 1
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 33 No. of Saturated Hetero Cycles 1
No. of Carbon atom 27 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 9 No. of Arom Bond 10
nHA 10 APOL 78.6922
nHD 6 BPOL 42.5678
QED 0.212
Synth 4.92
Natural Product Likeliness 1.951
NR-PPAR-gamma 0.007
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.209
HIA 0.776
CACO-2 -5.68
MDCK 0.0000169
BBB 0.635
PPB 0.722109
VDSS 0.988
FU 0.388852
CYP1A2-inh 0.023
CYP1A2-sub 0.137
CYP2c19-inh 0.024
CYP2c19-sub 0.28
CYP2c9-inh 0.004
CYP2c9-sub 0.247
CYP2d6-inh 0.025
CYP2d6-sub 0.348
CYP3a4-inh 0.221
CYP3a4-sub 0.539
CL 1.19
T12 0.212
hERG 0.722
Ames 0.559
ROA 0.899
SkinSen 0.032
Carcinogencity 0.917
EI 0.005
Respiratory 0.955
NR-Aromatase 0.021
Antiviral Yes
Prediction 0.867854