Canonical Smiles : C1=CC=C(C=C1)CC2=CC3=CC=CC=C3C(=N2)CC4=CC=CC=C4
Inchi Key : BJWWOUUGCAPHOV-UHFFFAOYSA-N
IUPAC : 1,3-dibenzylisoquinoline
Pubchem ID : 22169421
Smiles : c1ccc(Cc2cc3ccccc3c(Cc3ccccc3)n2)cc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 309.15
Volume : 354.134
Density : 0.873
nHA : 1
nHD : 0
nRot : 4
nRing : 4
Max Ring : 10
nHet: 1
fChar : 0
nRig : 23
Flexibility : 0.174
Stereo Centers : 0
TPSA : 12.89
logS : -6.401
logP: 5.558
logD7.4 : 4.458
ABSORPTION
Caco-2 Permeability : -4.916
MDCK Permeability : 0.0000282228
Pgp-inhibitor : 0.903
Pgp-substrate : 0.669
HIA : 0.007
F20% : 0.999
F30% : 0.133
DISTRIBUTION
PPB : 0.994258
VD : 0.898
BBB Penetration : 0.495
Fu : 0.0109539
METABOLISM
CYP 1A2 inhibitor : 0.349
CYP 1A2 substrate : 0.375
CYP 2C19 inhibitor : 0.856
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.685
CYP 2C9 substrate : 0.119
CYP 2D6 inhibitor : 0.132
CYP 2D6 substrate : 0.129
CYP 3A4 inhibitor : 0.699
CYP 3A4 substrate : 0.886
|
|
MEDICINAL CHEMISTRY
QED : 0.491
SAscore : 1.89
Fsp : 0.087
MCE-18 : 18
NPscore : -0.268
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.39
H-HT : 0.544
DILI : 0.922
AMES Toxicity : 0.735
Rat Oral Acute Toxicity : 0.02
FDAMDD : 0.726
Skin Sensitization : 0.609
Carcinogencity : 0.689
Eye Corrosion : 0.003
Eye Irritation : 0.301
Respiratory Toxicity : 0.711
Bioconcentration Factor : 2.792
IGC50 : 4.967
LC50FM : 5.946
LC50DM : 5.566
NR-AR : 0.045
NR-AR-LBD: 0.019
NR-AhR : 0.293
NR-Aromatase : 0.02
NR-ER : 0.55
NR-ER-LBD : 0.062
NR-PPAR-gamma : 0.717
SR-ARE : 0.238
SR-ATAD5 : 0.035
SR-HSE : 0.119
SR-MMP : 0.68
SR-p53 : 0.023
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 8.798
t1/2 : 0.345
|