Canonical Smiles : C1=Cc=C2C(=C1)C=C3C(=N2)C4=Cc=Cc=C4N3
Inchi Key : Qoakrwlmtkeddl-Uhfffaoysa-N
IUPAC : 10H-Indolo[3,2-B]Quinoline
Pubchem ID : 98912
Smiles : c1ccc2nc3c(cc2c1)[nH]c1ccccc13
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 218.08
Volume : 234.672
Density : 0.929
nHA : 2
nHD : 1
nRot : 0
nRing : 4
Max Ring : 17
nHet: 2
fChar : 0
nRig : 20
Flexibility : 0
Stereo Centers : 0
TPSA : 28.68
logS : -4.773
logP: 3.812
logD7.4 : 3.657
ABSORPTION
Caco-2 Permeability : -4.969
MDCK Permeability : 0.000016154
Pgp-inhibitor : 0.051
Pgp-substrate : 0.056
HIA : 0.006
F20% : 0.985
F30% : 0.91
DISTRIBUTION
PPB : 0.973771
VD : 1.154
BBB Penetration : 0.755
Fu : 0.0150596
METABOLISM
CYP 1A2 inhibitor : 0.995
CYP 1A2 substrate : 0.404
CYP 2C19 inhibitor : 0.608
CYP 2C19 substrate : 0.114
CYP 2C9 inhibitor : 0.487
CYP 2C9 substrate : 0.85
CYP 2D6 inhibitor : 0.761
CYP 2D6 substrate : 0.888
CYP 3A4 inhibitor : 0.558
CYP 3A4 substrate : 0.195
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MEDICINAL CHEMISTRY
QED : 0.477
SAscore : 1.854
Fsp : 0
MCE-18 : 18
NPscore : -0.241
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 : 0.068
H-HT : 0.487
DILI : 0.705
AMES Toxicity : 0.875
Rat Oral Acute Toxicity : 0.181
FDAMDD : 0.886
Skin Sensitization : 0.918
Carcinogencity : 0.815
Eye Corrosion : 0.022
Eye Irritation : 0.986
Respiratory Toxicity : 0.927
Bioconcentration Factor : 2.726
IGC50 : 4.557
LC50FM : 5.302
LC50DM : 5.696
NR-AR : 0.052
NR-AR-LBD: 0.737
NR-AhR : 0.967
NR-Aromatase : 0.743
NR-ER : 0.894
NR-ER-LBD : 0.391
NR-PPAR-gamma : 0.954
SR-ARE : 0.931
SR-ATAD5 : 0.912
SR-HSE : 0.903
SR-MMP : 0.868
SR-p53 : 0.957
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 3.885
t1/2 : 0.331
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