Chemoinformaics analysis of l-Tetrahydrocoptisine


Molecular Weight 323.348 nRot 0
Heavy Atom Molecular Weight 306.212 nRig 29
Exact Molecular Weight 323.116 nRing 6
Solubility: LogS -3.139 nHRing 4
Solubility: LogP 3.561 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 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 47.3735
nHD 0 BPOL 25.7085
QED 0.745
Synth 3.166
Natural Product Likeliness 1.07
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.016
Pgp-sub 0.013
HIA 0.001
CACO-2 -5.282
MDCK 0.0000307
BBB 0.95
PPB 0.960121
VDSS 1.389
FU 0.0257841
CYP1A2-inh 0.956
CYP1A2-sub 0.194
CYP2c19-inh 0.971
CYP2c19-sub 0.588
CYP2c9-inh 0.074
CYP2c9-sub 0.64
CYP2d6-inh 0.986
CYP2d6-sub 0.92
CYP3a4-inh 0.96
CYP3a4-sub 0.745
CL 18.186
T12 0.308
hERG 0.111
Ames 0.715
ROA 0.195
SkinSen 0.229
Carcinogencity 0.952
EI 0.013
Respiratory 0.896
NR-Aromatase 0.046
Antiviral Yes
Prediction 0.696361