Canonical Smiles : C1=CC2=C(C=C1O)C3=C(N2)C(=CC(=C3)C=O)O
Inchi Key : FKDULSCBYNXNMP-UHFFFAOYSA-N
IUPAC : 1,6-dihydroxy-9H-carbazole-3-carbaldehyde
Pubchem ID : 11436094
Smiles : O=Cc1cc(O)c2[nH]c3ccc(O)cc3c2c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 227.06
Volume : 226.647
Density : 1.002
nHA : 4
nHD : 3
nRot : 1
nRing : 3
Max Ring : 13
nHet: 4
fChar : 0
nRig : 16
Flexibility : 0.062
Stereo Centers : 0
TPSA : 73.32
logS : -4.377
logP: 2.638
logD7.4 : 2.421
ABSORPTION
Caco-2 Permeability : -5.141
MDCK Permeability : 0.00000545494
Pgp-inhibitor : 0.002
Pgp-substrate : 0.002
HIA : 0.062
F20% : 0.967
F30% : 0.995
DISTRIBUTION
PPB : 0.939685
VD : 0.67
BBB Penetration : 0.037
Fu : 0.0366719
METABOLISM
CYP 1A2 inhibitor : 0.992
CYP 1A2 substrate : 0.158
CYP 2C19 inhibitor : 0.143
CYP 2C19 substrate : 0.058
CYP 2C9 inhibitor : 0.318
CYP 2C9 substrate : 0.823
CYP 2D6 inhibitor : 0.731
CYP 2D6 substrate : 0.505
CYP 3A4 inhibitor : 0.648
CYP 3A4 substrate : 0.107
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MEDICINAL CHEMISTRY
QED : 0.559
SAscore : 2.455
Fsp : 0
MCE-18 : 16
NPscore : 1.239
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.025
H-HT : 0.152
DILI : 0.731
AMES Toxicity : 0.237
Rat Oral Acute Toxicity : 0.037
FDAMDD : 0.895
Skin Sensitization : 0.874
Carcinogencity : 0.052
Eye Corrosion : 0.162
Eye Irritation : 0.984
Respiratory Toxicity : 0.977
Bioconcentration Factor : 0.476
IGC50 : 3.935
LC50FM : 4.823
LC50DM : 5.398
NR-AR : 0.108
NR-AR-LBD: 0.103
NR-AhR : 0.984
NR-Aromatase : 0.158
NR-ER : 0.872
NR-ER-LBD : 0.894
NR-PPAR-gamma : 0.434
SR-ARE : 0.925
SR-ATAD5 : 0.734
SR-HSE : 0.905
SR-MMP : 0.957
SR-p53 : 0.913
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 : 7.705
t1/2 : 0.776
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