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Details of : N-(1-Carboxy-2-Methyl-Butyryl)-Lachnanthopyridone
Canonical Smiles : OC=1C(C=2C=3C(=CN(C(C3C=CC2C2=CC=CC=C2)=O)C(C(=O)O)C(CC)C)C1)=O
Inchi Key : RVOHRYJJXCFNQS-UHFFFAOYSA-N
IUPAC : 2-(5-hydroxy-1,6-dioxo-7-phenyl-1H-benzo[de]isoquinolin-2(6H)-yl)-3-methylpentanoic acid
Pubchem ID :
Smiles : CCC(C)C(C(=O)O)n1cc2c3c(c(-c4ccccc4)ccc3c1=O)C(=O)C(=O)C2
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 403.14
Volume : 415.381
Density : 0.971
nHA : 6
nHD : 1
nRot : 5
nRing : 4
Max Ring : 12
nHet: 6
fChar : 0
nRig : 25
Flexibility : 0.2
Stereo Centers : 2
TPSA : 93.44
logS : -4.637
logP: 3.95
logD7.4 : 2.064
ABSORPTION
Caco-2 Permeability : -4.947
MDCK Permeability : 0.0000215485
Pgp-inhibitor : 0.003
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.002
F30% : 0.004
DISTRIBUTION
PPB : 0.987238
VD : 0.198
BBB Penetration : 0.056
Fu : 0.00618656
METABOLISM
CYP 1A2 inhibitor : 0.315
CYP 1A2 substrate : 0.114
CYP 2C19 inhibitor : 0.261
CYP 2C19 substrate : 0.125
CYP 2C9 inhibitor : 0.745
CYP 2C9 substrate : 0.861
CYP 2D6 inhibitor : 0.047
CYP 2D6 substrate : 0.127
CYP 3A4 inhibitor : 0.179
CYP 3A4 substrate : 0.271
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MEDICINAL CHEMISTRY
QED : 0.657
SAscore : 3.531
Fsp : 0.25
MCE-18 : 76.667
NPscore : 0.307
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.025
H-HT : 0.876
DILI : 0.991
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.374
FDAMDD : 0.184
Skin Sensitization : 0.154
Carcinogencity : 0.164
Eye Corrosion : 0.003
Eye Irritation : 0.016
Respiratory Toxicity : 0.062
Bioconcentration Factor : 1.027
IGC50 : 4.715
LC50FM : 4.797
LC50DM : 5.203
NR-AR : 0.017
NR-AR-LBD: 0.033
NR-AhR : 0.888
NR-Aromatase : 0.3
NR-ER : 0.24
NR-ER-LBD : 0.215
NR-PPAR-gamma : 0.976
SR-ARE : 0.869
SR-ATAD5 : 0.038
SR-HSE : 0.121
SR-MMP : 0.607
SR-p53 : 0.93
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 2
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.767
t1/2 : 0.278
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