Chemoinformaics analysis of PSEUDOSTRYCHNINE


Molecular Weight 350.418 nRot 0
Heavy Atom Molecular Weight 328.242 nRig 31
Exact Molecular Weight 350.163 nRing 7
Solubility: LogS -3.342 nHRing 5
Solubility: LogP 1.723 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 48 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 3
No. of Carbon atom 21 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 4 APOL 54.3454
nHD 1 BPOL 28.0946
QED 0.719
Synth 6.065
Natural Product Likeliness 2.985
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.505
Pgp-sub 0.005
HIA 0.545
CACO-2 -4.785
MDCK 0.0000345
BBB 0.985
PPB 0.408346
VDSS 3.271
FU 0.587046
CYP1A2-inh 0.015
CYP1A2-sub 0.401
CYP2c19-inh 0.101
CYP2c19-sub 0.934
CYP2c9-inh 0.187
CYP2c9-sub 0.299
CYP2d6-inh 0.009
CYP2d6-sub 0.271
CYP3a4-inh 0.245
CYP3a4-sub 0.939
CL 12.078
T12 0.031
hERG 0.019
Ames 0.048
ROA 0.989
SkinSen 0.089
Carcinogencity 0.972
EI 0.008
Respiratory 0.888
NR-Aromatase 0.923
Antiviral Yes
Prediction 0.561081