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Details of : Benzylisoquinoline
Canonical Smiles : C1=CC=C(C=C1)CC2=NC=CC3=CC=CC=C32
Inchi Key : IZTUINVRJSCOIR-UHFFFAOYSA-N
IUPAC : 1-benzylisoquinoline
Pubchem ID : 23345
Smiles : C1=CC=C(C=C1)CC2=NC=CC3=CC=CC=C32
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 219.1
Volume : 249.528
Density : 0.878
nHA : 1
nHD : 0
nRot : 2
nRing : 3
Max Ring : 10
nHet: 1
fChar : 0
nRig : 17
Flexibility : 0.118
Stereo Centers : 0
TPSA : 12.89
logS : -4.465
logP: 3.926
logD7.4 : 3.643
ABSORPTION
Caco-2 Permeability : -4.573
MDCK Permeability : 0.0000318041
Pgp-inhibitor : 0.092
Pgp-substrate : 0.207
HIA : 0.007
F20% : 0.996
F30% : 0.137
DISTRIBUTION
PPB : 0.963761
VD : 2.041
BBB Penetration : 0.84
Fu : 0.0290127
METABOLISM
CYP 1A2 inhibitor : 0.885
CYP 1A2 substrate : 0.664
CYP 2C19 inhibitor : 0.926
CYP 2C19 substrate : 0.235
CYP 2C9 inhibitor : 0.792
CYP 2C9 substrate : 0.387
CYP 2D6 inhibitor : 0.394
CYP 2D6 substrate : 0.611
CYP 3A4 inhibitor : 0.534
CYP 3A4 substrate : 0.636
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MEDICINAL CHEMISTRY
QED : 0.638
SAscore : 1.635
Fsp : 0.062
MCE-18 : 13
NPscore : -0.307
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.108
H-HT : 0.679
DILI : 0.949
AMES Toxicity : 0.746
Rat Oral Acute Toxicity : 0.059
FDAMDD : 0.153
Skin Sensitization : 0.397
Carcinogencity : 0.629
Eye Corrosion : 0.004
Eye Irritation : 0.875
Respiratory Toxicity : 0.933
Bioconcentration Factor : 2.127
IGC50 : 4.109
LC50FM : 4.645
LC50DM : 4.521
NR-AR : 0.04
NR-AR-LBD: 0.008
NR-AhR : 0.291
NR-Aromatase : 0.048
NR-ER : 0.413
NR-ER-LBD : 0.061
NR-PPAR-gamma : 0.651
SR-ARE : 0.088
SR-ATAD5 : 0.055
SR-HSE : 0.277
SR-MMP : 0.19
SR-p53 : 0.015
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 : 8.731
t1/2 : 0.454
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