Chemoinformaics analysis of 3alpha-17alpha-Cinchophylline


Molecular Weight 466.629 nRot 4
Heavy Atom Molecular Weight 432.357 nRig 36
Exact Molecular Weight 466.273 nRing 7
Solubility: LogS -3.93 nHRing 5
Solubility: LogP 5.523 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 69 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 35 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 1
No. of Nitrogen atom 4 No. of Arom Atom 18
No. of Oxygen atom 1 No. of Arom Bond 20
nHA 3 APOL 77.973
nHD 3 BPOL 39.265
QED 0.34
Synth 4.246
Natural Product Likeliness 1.214
NR-PPAR-gamma 0.068
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.997
Pgp-sub 1
HIA 0.006
CACO-2 -5.637
MDCK 0.0000096
BBB 0.956
PPB 0.928328
VDSS 2.053
FU 0.043022
CYP1A2-inh 0.545
CYP1A2-sub 0.957
CYP2c19-inh 0.466
CYP2c19-sub 0.683
CYP2c9-inh 0.046
CYP2c9-sub 0.183
CYP2d6-inh 0.895
CYP2d6-sub 0.946
CYP3a4-inh 0.406
CYP3a4-sub 0.921
CL 3.418
T12 0.26
hERG 0.972
Ames 0.494
ROA 0.971
SkinSen 0.889
Carcinogencity 0.129
EI 0.011
Respiratory 0.982
NR-Aromatase 0.621
Antiviral Yes
Prediction 0.652229