Canonical Smiles : C1=Cc=C2C(=C1)C3=Cc=Cc=C3N2
Inchi Key : Ujobwogcfqcdnv-Uhfffaoysa-N
IUPAC : 9H-Carbazole
Pubchem ID : 6854
Smiles : c1ccc2c(c1)[nH]c1ccccc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 167.07
Volume : 185.617
Density : 0.9
nHA : 1
nHD : 1
nRot : 0
nRing : 3
Max Ring : 13
nHet: 1
fChar : 0
nRig : 15
Flexibility : 0
Stereo Centers : 0
TPSA : 15.79
logS : -4.265
logP: 3.628
logD7.4 : 3.522
ABSORPTION
Caco-2 Permeability : -4.635
MDCK Permeability : 0.0000166262
Pgp-inhibitor : 0.011
Pgp-substrate : 0.024
HIA : 0.006
F20% : 0.986
F30% : 0.844
DISTRIBUTION
PPB : 0.950438
VD : 1.316
BBB Penetration : 0.742
Fu : 0.0331322
METABOLISM
CYP 1A2 inhibitor : 0.994
CYP 1A2 substrate : 0.651
CYP 2C19 inhibitor : 0.712
CYP 2C19 substrate : 0.256
CYP 2C9 inhibitor : 0.278
CYP 2C9 substrate : 0.899
CYP 2D6 inhibitor : 0.686
CYP 2D6 substrate : 0.913
CYP 3A4 inhibitor : 0.283
CYP 3A4 substrate : 0.201
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MEDICINAL CHEMISTRY
QED : 0.528
SAscore : 1.469
Fsp : 0
MCE-18 : 13
NPscore : 0.058
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 : 0.024
H-HT : 0.147
DILI : 0.589
AMES Toxicity : 0.759
Rat Oral Acute Toxicity : 0.134
FDAMDD : 0.623
Skin Sensitization : 0.924
Carcinogencity : 0.81
Eye Corrosion : 0.54
Eye Irritation : 0.996
Respiratory Toxicity : 0.987
Bioconcentration Factor : 2.287
IGC50 : 4.059
LC50FM : 4.648
LC50DM : 5.638
NR-AR : 0.081
NR-AR-LBD: 0.005
NR-AhR : 0.938
NR-Aromatase : 0.098
NR-ER : 0.637
NR-ER-LBD : 0.118
NR-PPAR-gamma : 0.005
SR-ARE : 0.413
SR-ATAD5 : 0.751
SR-HSE : 0.861
SR-MMP : 0.522
SR-p53 : 0.19
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 5.367
t1/2 : 0.437
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