Canonical Smiles : C1=CC=C2C(=C1)C=C3C=CC=CC3=N2
Inchi Key : DZBUGLKDJFMEHC-UHFFFAOYSA-N
IUPAC : acridine
Pubchem ID : 9215
Smiles : c1ccc2nc3ccccc3cc2c1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 179.07
Volume : 200.276
Density : 0.894
nHA : 1
nHD : 0
nRot : 0
nRing : 3
Max Ring : 14
nHet: 1
fChar : 0
nRig : 16
Flexibility : 0
Stereo Centers : 0
TPSA : 12.89
logS : -3.878
logP: 3.337
logD7.4 : 3.309
ABSORPTION
Caco-2 Permeability : -4.639
MDCK Permeability : 0.0000192653
Pgp-inhibitor : 0.017
Pgp-substrate : 0.122
HIA : 0.004
F20% : 0.992
F30% : 0.735
DISTRIBUTION
PPB : 0.964288
VD : 0.984
BBB Penetration : 0.849
Fu : 0.0281877
METABOLISM
CYP 1A2 inhibitor : 0.994
CYP 1A2 substrate : 0.352
CYP 2C19 inhibitor : 0.639
CYP 2C19 substrate : 0.119
CYP 2C9 inhibitor : 0.333
CYP 2C9 substrate : 0.709
CYP 2D6 inhibitor : 0.446
CYP 2D6 substrate : 0.817
CYP 3A4 inhibitor : 0.171
CYP 3A4 substrate : 0.206
|
|
MEDICINAL CHEMISTRY
QED : 0.482
SAscore : 1.46
Fsp : 0
MCE-18 : 13
NPscore : -0.461
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.146
H-HT : 0.341
DILI : 0.473
AMES Toxicity : 0.856
Rat Oral Acute Toxicity : 0.088
FDAMDD : 0.711
Skin Sensitization : 0.724
Carcinogencity : 0.78
Eye Corrosion : 0.058
Eye Irritation : 0.987
Respiratory Toxicity : 0.484
Bioconcentration Factor : 2.629
IGC50 : 4.295
LC50FM : 4.835
LC50DM : 5.288
NR-AR : 0.407
NR-AR-LBD: 0.131
NR-AhR : 0.819
NR-Aromatase : 0.157
NR-ER : 0.889
NR-ER-LBD : 0.029
NR-PPAR-gamma : 0.057
SR-ARE : 0.368
SR-ATAD5 : 0.915
SR-HSE : 0.242
SR-MMP : 0.484
SR-p53 : 0.681
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 4.286
t1/2 : 0.33
|