Canonical Smiles : C1=CC2=C(C3=C(C=C2)NC=C3)N=C1
Inchi Key : ZIUYHTQZEPDUCZ-UHFFFAOYSA-N
IUPAC : 7H-pyrrolo[2,3-h]quinoline
Pubchem ID : 5061455
Smiles : c1c[nH]c2c(c1)ccc1nccc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 168.07
Volume : 179.318
Density : 0.937
nHA : 2
nHD : 1
nRot : 0
nRing : 3
Max Ring : 13
nHet: 2
fChar : 0
nRig : 15
Flexibility : 0
Stereo Centers : 0
TPSA : 28.68
logS : -2.73
logP: 2.289
logD7.4 : 2.29
ABSORPTION
Caco-2 Permeability : -4.52
MDCK Permeability : 0.0000191037
Pgp-inhibitor : 0.008
Pgp-substrate : 0.044
HIA : 0.008
F20% : 0.951
F30% : 0.932
DISTRIBUTION
PPB : 0.834104
VD : 1.822
BBB Penetration : 0.875
Fu : 0.175755
METABOLISM
CYP 1A2 inhibitor : 0.989
CYP 1A2 substrate : 0.768
CYP 2C19 inhibitor : 0.723
CYP 2C19 substrate : 0.235
CYP 2C9 inhibitor : 0.237
CYP 2C9 substrate : 0.856
CYP 2D6 inhibitor : 0.617
CYP 2D6 substrate : 0.866
CYP 3A4 inhibitor : 0.31
CYP 3A4 substrate : 0.204
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MEDICINAL CHEMISTRY
QED : 0.549
SAscore : 2.262
Fsp : 0
MCE-18 : 13
NPscore : -0.399
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 : 0.032
H-HT : 0.88
DILI : 0.951
AMES Toxicity : 0.772
Rat Oral Acute Toxicity : 0.938
FDAMDD : 0.786
Skin Sensitization : 0.819
Carcinogencity : 0.319
Eye Corrosion : 0.043
Eye Irritation : 0.976
Respiratory Toxicity : 0.987
Bioconcentration Factor : 0.615
IGC50 : 3.434
LC50FM : 3.732
LC50DM : 5.222
NR-AR : 0.038
NR-AR-LBD: 0.007
NR-AhR : 0.936
NR-Aromatase : 0.899
NR-ER : 0.246
NR-ER-LBD : 0.33
NR-PPAR-gamma : 0.097
SR-ARE : 0.75
SR-ATAD5 : 0.861
SR-HSE : 0.916
SR-MMP : 0.578
SR-p53 : 0.751
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 : 6.04
t1/2 : 0.62
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