Canonical Smiles : COC1=CC2=C(C(=C1)OC)NC3=C2C=C(C(=C3)O)C=O
Inchi Key : MIFULDKBOSMXIS-UHFFFAOYSA-N
IUPAC : 2-hydroxy-6,8-dimethoxy-9H-carbazole-3-carbaldehyde
Pubchem ID : 5315949
Smiles : COC1=CC2=C(C(=C1)OC)NC3=C2C=C(C(=C3)O)C=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 271.08
Volume : 270.029
Density : 1.004
nHA : 5
nHD : 2
nRot : 3
nRing : 3
Max Ring : 13
nHet: 5
fChar : 0
nRig : 16
Flexibility : 0.188
Stereo Centers : 0
TPSA : 71.55
logS : -4.733
logP: 3.336
logD7.4 : 3.002
ABSORPTION
Caco-2 Permeability : -5.081
MDCK Permeability : 0.00000609882
Pgp-inhibitor : 0.003
Pgp-substrate : 0.006
HIA : 0.023
F20% : 0.006
F30% : 0.166
DISTRIBUTION
PPB : 0.925144
VD : 0.794
BBB Penetration : 0.095
Fu : 0.0754825
METABOLISM
CYP 1A2 inhibitor : 0.988
CYP 1A2 substrate : 0.966
CYP 2C19 inhibitor : 0.45
CYP 2C19 substrate : 0.241
CYP 2C9 inhibitor : 0.424
CYP 2C9 substrate : 0.919
CYP 2D6 inhibitor : 0.674
CYP 2D6 substrate : 0.89
CYP 3A4 inhibitor : 0.602
CYP 3A4 substrate : 0.194
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MEDICINAL CHEMISTRY
QED : 0.718
SAscore : 2.495
Fsp : 0.133
MCE-18 : 17
NPscore : 0.88
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.018
H-HT : 0.094
DILI : 0.802
AMES Toxicity : 0.726
Rat Oral Acute Toxicity : 0.176
FDAMDD : 0.918
Skin Sensitization : 0.556
Carcinogencity : 0.041
Eye Corrosion : 0.075
Eye Irritation : 0.964
Respiratory Toxicity : 0.968
Bioconcentration Factor : 0.702
IGC50 : 4.224
LC50FM : 5.046
LC50DM : 5.72
NR-AR : 0.01
NR-AR-LBD: 0.16
NR-AhR : 0.983
NR-Aromatase : 0.508
NR-ER : 0.325
NR-ER-LBD : 0.728
NR-PPAR-gamma : 0.79
SR-ARE : 0.917
SR-ATAD5 : 0.828
SR-HSE : 0.86
SR-MMP : 0.937
SR-p53 : 0.944
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 : 6.146
t1/2 : 0.494
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