Chemoinformaics analysis of 3-BETA,17-BETA-CINCHOPHYLLINE


Molecular Weight 496.655 nRot 5
Heavy Atom Molecular Weight 460.367 nRig 36
Exact Molecular Weight 496.284 nRing 7
Solubility: LogS -3.46 nHRing 5
Solubility: LogP 4.74 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 73 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 37 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 1
No. of Carbon atom 31 No. of Saturated Rings 1
No. of Nitrogen atom 4 No. of Arom Atom 18
No. of Oxygen atom 2 No. of Arom Bond 20
nHA 4 APOL 81.7785
nHD 3 BPOL 43.0075
QED 0.312
Synth 4.211
Natural Product Likeliness 0.938
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 1
Pgp-sub 0.958
HIA 0.005
CACO-2 -5.597
MDCK 0.00000465
BBB 0.793
PPB 0.960199
VDSS 2.259
FU 0.0499696
CYP1A2-inh 0.191
CYP1A2-sub 0.977
CYP2c19-inh 0.25
CYP2c19-sub 0.896
CYP2c9-inh 0.029
CYP2c9-sub 0.274
CYP2d6-inh 0.824
CYP2d6-sub 0.964
CYP3a4-inh 0.19
CYP3a4-sub 0.926
CL 3.798
T12 0.075
hERG 0.988
Ames 0.536
ROA 0.932
SkinSen 0.101
Carcinogencity 0.053
EI 0.007
Respiratory 0.976
NR-Aromatase 0.545
Antiviral Yes
Prediction 0.703232