Chemoinformaics analysis of Tetrahydropalmatine


Molecular Weight 355.434 nRot 4
Heavy Atom Molecular Weight 330.234 nRig 21
Exact Molecular Weight 355.178 nRing 4
Solubility: LogS -2.443 nHRing 2
Solubility: LogP 2.653 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 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 56.0478
nHD 0 BPOL 33.7342
QED 0.841
Synth 2.82
Natural Product Likeliness 0.866
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.831
Pgp-sub 0.928
HIA 0.003
CACO-2 -4.956
MDCK 0.0000253
BBB 0.988
PPB 0.830138
VDSS 1.145
FU 0.0852519
CYP1A2-inh 0.152
CYP1A2-sub 0.971
CYP2c19-inh 0.251
CYP2c19-sub 0.946
CYP2c9-inh 0.012
CYP2c9-sub 0.748
CYP2d6-inh 0.66
CYP2d6-sub 0.936
CYP3a4-inh 0.071
CYP3a4-sub 0.93
CL 10.615
T12 0.716
hERG 0.253
Ames 0.149
ROA 0.514
SkinSen 0.189
Carcinogencity 0.062
EI 0.013
Respiratory 0.945
NR-Aromatase 0.659
Antiviral Yes
Prediction 0.624827