Canonical Smiles : C1=CC=C2C(=C1)C3=C(N2)C=C(C(=C3)C=O)O
Inchi Key : NEAHWGSQUXSRNW-UHFFFAOYSA-N
IUPAC : 2-hydroxy-9H-carbazole-3-carbaldehyde
Pubchem ID : 504068
Smiles : C1=CC=C2C(=C1)C3=C(N2)C=C(C(=C3)C=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 211.06
Volume : 217.857
Density : 0.969
nHA : 3
nHD : 2
nRot : 1
nRing : 3
Max Ring : 13
nHet: 3
fChar : 0
nRig : 16
Flexibility : 0.062
Stereo Centers : 0
TPSA : 53.09
logS : -4.355
logP: 3.302
logD7.4 : 2.95
ABSORPTION
Caco-2 Permeability : -4.93
MDCK Permeability : 0.00000724219
Pgp-inhibitor : 0.002
Pgp-substrate : 0.001
HIA : 0.147
F20% : 0.798
F30% : 0.991
DISTRIBUTION
PPB : 0.945104
VD : 0.641
BBB Penetration : 0.666
Fu : 0.0259743
METABOLISM
CYP 1A2 inhibitor : 0.989
CYP 1A2 substrate : 0.176
CYP 2C19 inhibitor : 0.29
CYP 2C19 substrate : 0.091
CYP 2C9 inhibitor : 0.165
CYP 2C9 substrate : 0.893
CYP 2D6 inhibitor : 0.41
CYP 2D6 substrate : 0.831
CYP 3A4 inhibitor : 0.268
CYP 3A4 substrate : 0.127
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MEDICINAL CHEMISTRY
QED : 0.608
SAscore : 2.252
Fsp : 0
MCE-18 : 15
NPscore : 0.837
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.021
H-HT : 0.107
DILI : 0.645
AMES Toxicity : 0.68
Rat Oral Acute Toxicity : 0.042
FDAMDD : 0.918
Skin Sensitization : 0.926
Carcinogencity : 0.594
Eye Corrosion : 0.272
Eye Irritation : 0.991
Respiratory Toxicity : 0.974
Bioconcentration Factor : 0.597
IGC50 : 4.207
LC50FM : 5.018
LC50DM : 5.462
NR-AR : 0.069
NR-AR-LBD: 0.265
NR-AhR : 0.981
NR-Aromatase : 0.268
NR-ER : 0.534
NR-ER-LBD : 0.719
NR-PPAR-gamma : 0.392
SR-ARE : 0.918
SR-ATAD5 : 0.685
SR-HSE : 0.911
SR-MMP : 0.932
SR-p53 : 0.901
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 4
EXCRETION
CL : 4.061
t1/2 : 0.584
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