Chemoinformaics analysis of (S)-Tetrahydrocolumbamine


Molecular Weight 341.407 nRot 3
Heavy Atom Molecular Weight 318.223 nRig 21
Exact Molecular Weight 341.163 nRing 4
Solubility: LogS -2.067 nHRing 2
Solubility: LogP 2.342 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 5 APOL 53.0442
nHD 1 BPOL 29.9918
QED 0.93
Synth 2.93
Natural Product Likeliness 1.199
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.483
Pgp-sub 0.963
HIA 0.004
CACO-2 -5.035
MDCK 0.0000238
BBB 0.988
PPB 0.786656
VDSS 1.344
FU 0.171935
CYP1A2-inh 0.434
CYP1A2-sub 0.96
CYP2c19-inh 0.292
CYP2c19-sub 0.925
CYP2c9-inh 0.024
CYP2c9-sub 0.682
CYP2d6-inh 0.863
CYP2d6-sub 0.928
CYP3a4-inh 0.058
CYP3a4-sub 0.919
CL 14.912
T12 0.807
hERG 0.121
Ames 0.121
ROA 0.771
SkinSen 0.485
Carcinogencity 0.128
EI 0.036
Respiratory 0.953
NR-Aromatase 0.676
Antiviral Yes
Prediction 0.620329