Canonical Smiles : CC1(C=CC2=C(O1)C3=C(C=C2)C4=C(N3)C=C(C(=C4)C=O)O)C
Inchi Key : GARDKJDDEDZERK-UHFFFAOYSA-N
IUPAC : 9-hydroxy-2,2-dimethyl-11H-pyrano[2,3-a]carbazole-8-carbaldehyde
Pubchem ID : 10732471
Smiles : CC1(C)C=Cc2ccc3c([nH]c4cc(O)c(C=O)cc43)c2O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 293.11
Volume : 301.934
Density : 0.971
nHA : 4
nHD : 2
nRot : 1
nRing : 4
Max Ring : 17
nHet: 4
fChar : 0
nRig : 21
Flexibility : 0.048
Stereo Centers : 0
TPSA : 62.32
logS : -3.655
logP: 4.707
logD7.4 : 4.021
ABSORPTION
Caco-2 Permeability : -4.991
MDCK Permeability : 0.0000184105
Pgp-inhibitor : 0.003
Pgp-substrate : 0.001
HIA : 0.014
F20% : 0.002
F30% : 0.004
DISTRIBUTION
PPB : 0.985292
VD : 0.525
BBB Penetration : 0.146
Fu : 0.0112473
METABOLISM
CYP 1A2 inhibitor : 0.986
CYP 1A2 substrate : 0.401
CYP 2C19 inhibitor : 0.737
CYP 2C19 substrate : 0.087
CYP 2C9 inhibitor : 0.783
CYP 2C9 substrate : 0.879
CYP 2D6 inhibitor : 0.884
CYP 2D6 substrate : 0.58
CYP 3A4 inhibitor : 0.698
CYP 3A4 substrate : 0.176
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MEDICINAL CHEMISTRY
QED : 0.666
SAscore : 3.12
Fsp : 0.167
MCE-18 : 48.19
NPscore : 1.903
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.168
H-HT : 0.709
DILI : 0.703
AMES Toxicity : 0.727
Rat Oral Acute Toxicity : 0.976
FDAMDD : 0.903
Skin Sensitization : 0.393
Carcinogencity : 0.875
Eye Corrosion : 0.004
Eye Irritation : 0.685
Respiratory Toxicity : 0.971
Bioconcentration Factor : 0.699
IGC50 : 4.3
LC50FM : 5.176
LC50DM : 5.625
NR-AR : 0.016
NR-AR-LBD: 0.758
NR-AhR : 0.99
NR-Aromatase : 0.861
NR-ER : 0.617
NR-ER-LBD : 0.883
NR-PPAR-gamma : 0.956
SR-ARE : 0.949
SR-ATAD5 : 0.744
SR-HSE : 0.968
SR-MMP : 0.974
SR-p53 : 0.963
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 4
EXCRETION
CL : 2.538
t1/2 : 0.253
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