Chemoinformaics analysis of 1-Benzylisoquinoline


Molecular Weight 219.287 nRot 2
Heavy Atom Molecular Weight 206.183 nRig 17
Exact Molecular Weight 219.105 nRing 3
Solubility: LogS -4.465 nHRing 1
Solubility: LogP 3.926 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 2
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 0 No. of Arom Bond 17
nHA 1 APOL 36.4883
nHD 0 BPOL 14.1817
QED 0.638
Synth 1.635
Natural Product Likeliness -0.307
NR-PPAR-gamma 0.651
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.092
Pgp-sub 0.207
HIA 0.007
CACO-2 -4.573
MDCK 0.0000318
BBB 0.84
PPB 0.963761
VDSS 2.041
FU 0.0290127
CYP1A2-inh 0.885
CYP1A2-sub 0.664
CYP2c19-inh 0.926
CYP2c19-sub 0.235
CYP2c9-inh 0.792
CYP2c9-sub 0.387
CYP2d6-inh 0.394
CYP2d6-sub 0.611
CYP3a4-inh 0.534
CYP3a4-sub 0.636
CL 8.731
T12 0.454
hERG 0.108
Ames 0.746
ROA 0.059
SkinSen 0.397
Carcinogencity 0.629
EI 0.875
Respiratory 0.933
NR-Aromatase 0.048
Antiviral No
Prediction 0.672353