Canonical Smiles : C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3N2
Inchi Key : FZEYVTFCMJSGMP-UHFFFAOYSA-N
IUPAC : 10H-acridin-9-one
Pubchem ID : 2015
Smiles : O=c1c2ccccc2[nH]c2ccccc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 195.07
Volume : 209.067
Density : 0.933
nHA : 2
nHD : 1
nRot : 0
nRing : 3
Max Ring : 14
nHet: 2
fChar : 0
nRig : 17
Flexibility : 0
Stereo Centers : 0
TPSA : 32.86
logS : -3.761
logP: 2.794
logD7.4 : 2.015
ABSORPTION
Caco-2 Permeability : -4.73
MDCK Permeability : 0.0000162887
Pgp-inhibitor : 0.015
Pgp-substrate : 0.011
HIA : 0.006
F20% : 0.884
F30% : 0.755
DISTRIBUTION
PPB : 0.853326
VD : 0.654
BBB Penetration : 0.623
Fu : 0.0686442
METABOLISM
CYP 1A2 inhibitor : 0.982
CYP 1A2 substrate : 0.618
CYP 2C19 inhibitor : 0.585
CYP 2C19 substrate : 0.279
CYP 2C9 inhibitor : 0.277
CYP 2C9 substrate : 0.912
CYP 2D6 inhibitor : 0.425
CYP 2D6 substrate : 0.861
CYP 3A4 inhibitor : 0.181
CYP 3A4 substrate : 0.238
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MEDICINAL CHEMISTRY
QED : 0.549
SAscore : 1.601
Fsp : 0
MCE-18 : 14
NPscore : 0.09
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.034
H-HT : 0.12
DILI : 0.79
AMES Toxicity : 0.717
Rat Oral Acute Toxicity : 0.087
FDAMDD : 0.361
Skin Sensitization : 0.943
Carcinogencity : 0.772
Eye Corrosion : 0.417
Eye Irritation : 0.994
Respiratory Toxicity : 0.984
Bioconcentration Factor : 1.94
IGC50 : 4.18
LC50FM : 4.748
LC50DM : 5.685
NR-AR : 0.102
NR-AR-LBD: 0.004
NR-AhR : 0.948
NR-Aromatase : 0.282
NR-ER : 0.555
NR-ER-LBD : 0.22
NR-PPAR-gamma : 0.006
SR-ARE : 0.378
SR-ATAD5 : 0.854
SR-HSE : 0.816
SR-MMP : 0.493
SR-p53 : 0.413
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 : 2.437
t1/2 : 0.442
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