Chemoinformaics analysis of 1,3-Dibenzylisoquinoline


Molecular Weight 309.412 nRot 4
Heavy Atom Molecular Weight 290.26 nRig 23
Exact Molecular Weight 309.152 nRing 4
Solubility: LogS -6.401 nHRing 1
Solubility: LogP 5.558 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 3
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 22
No. of Oxygen atom 0 No. of Arom Bond 23
nHA 1 APOL 52.1791
nHD 0 BPOL 20.2009
QED 0.491
Synth 1.89
Natural Product Likeliness -0.268
NR-PPAR-gamma 0.717
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.903
Pgp-sub 0.669
HIA 0.007
CACO-2 -4.916
MDCK 0.0000282
BBB 0.495
PPB 0.994258
VDSS 0.898
FU 0.0109539
CYP1A2-inh 0.349
CYP1A2-sub 0.375
CYP2c19-inh 0.856
CYP2c19-sub 0.065
CYP2c9-inh 0.685
CYP2c9-sub 0.119
CYP2d6-inh 0.132
CYP2d6-sub 0.129
CYP3a4-inh 0.699
CYP3a4-sub 0.886
CL 8.798
T12 0.345
hERG 0.39
Ames 0.735
ROA 0.02
SkinSen 0.609
Carcinogencity 0.689
EI 0.301
Respiratory 0.711
NR-Aromatase 0.02
Antiviral No
Prediction 0.602236