Chemoinformaics analysis of Tubocurarine chloride


Molecular Weight 609.743 nRot 2
Heavy Atom Molecular Weight 568.415 nRig 42
Exact Molecular Weight 609.296 nRing 8
Solubility: LogS -2.513 nHRing 4
Solubility: LogP 4.544 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 86 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 45 No. of Aromatic Carbocycles 4
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 0
No. of Hydrogen atom 41 No. of Saturated Hetero Cycles 0
No. of Carbon atom 37 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 24
No. of Oxygen atom 6 No. of Arom Bond 24
nHA 7 APOL 96.1405
nHD 2 BPOL 52.0655
QED 0.245
Synth 5.993
Natural Product Likeliness 2.261
NR-PPAR-gamma 0.03
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.01
Pgp-sub 0.995
HIA 0.928
CACO-2 -5.819
MDCK 0.0000287
BBB 0.028
PPB 0.51376
VDSS 0.787
FU 0.389837
CYP1A2-inh 0.05
CYP1A2-sub 0.957
CYP2c19-inh 0.044
CYP2c19-sub 0.795
CYP2c9-inh 0.015
CYP2c9-sub 0.361
CYP2d6-inh 0.003
CYP2d6-sub 0.959
CYP3a4-inh 0.042
CYP3a4-sub 0.944
CL 3.052
T12 0.904
hERG 0.939
Ames 0.124
ROA 0.451
SkinSen 0.89
Carcinogencity 0.043
EI 0.005
Respiratory 0.243
NR-Aromatase 0.123
Antiviral Yes
Prediction 0.879309