Chemoinformaics analysis of 10-Bromostrictosidine


Molecular Weight 609.47 nRot 7
Heavy Atom Molecular Weight 576.206 nRig 29
Exact Molecular Weight 608.137 nRing 5
Solubility: LogS -2.31 nHRing 4
Solubility: LogP 1.092 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 79.5622
nHD 6 BPOL 43.4378
QED 0.198
Synth 4.951
Natural Product Likeliness 2.047
NR-PPAR-gamma 0.008
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.169
HIA 0.915
CACO-2 -5.687
MDCK 0.0000268
BBB 0.661
PPB 0.668885
VDSS 0.764
FU 0.55352
CYP1A2-inh 0.023
CYP1A2-sub 0.136
CYP2c19-inh 0.026
CYP2c19-sub 0.302
CYP2c9-inh 0.005
CYP2c9-sub 0.248
CYP2d6-inh 0.03
CYP2d6-sub 0.333
CYP3a4-inh 0.275
CYP3a4-sub 0.465
CL 0.993
T12 0.227
hERG 0.705
Ames 0.397
ROA 0.922
SkinSen 0.033
Carcinogencity 0.942
EI 0.005
Respiratory 0.955
NR-Aromatase 0.013
Antiviral Yes
Prediction 0.867854