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Details of : 7-Methoxymukonal
Canonical Smiles : COC1=CC2=C(C=C1)C3=C(N2)C=C(C(=C3)CO)O
Inchi Key : LUZVTRBVOIVWDE-UHFFFAOYSA-N
IUPAC : 3-(hydroxymethyl)-7-methoxy-9H-carbazol-2-ol
Pubchem ID : 134815955
Smiles : COC1=CC2=C(C=C1)C3=C(N2)C=C(C(=C3)CO)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 243.09
Volume : 246.58
Density : 0.986
nHA : 4
nHD : 3
nRot : 2
nRing : 3
Max Ring : 13
nHet: 4
fChar : 0
nRig : 15
Flexibility : 0.133
Stereo Centers : 0
TPSA : 65.48
logS : -3.183
logP: 2.306
logD7.4 : 2.605
ABSORPTION
Caco-2 Permeability : -4.928
MDCK Permeability : 0.00000604079
Pgp-inhibitor : 0.005
Pgp-substrate : 0.005
HIA : 0.068
F20% : 0.479
F30% : 0.981
DISTRIBUTION
PPB : 0.905555
VD : 0.559
BBB Penetration : 0.259
Fu : 0.0754854
METABOLISM
CYP 1A2 inhibitor : 0.986
CYP 1A2 substrate : 0.937
CYP 2C19 inhibitor : 0.205
CYP 2C19 substrate : 0.146
CYP 2C9 inhibitor : 0.07
CYP 2C9 substrate : 0.892
CYP 2D6 inhibitor : 0.713
CYP 2D6 substrate : 0.932
CYP 3A4 inhibitor : 0.275
CYP 3A4 substrate : 0.21
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MEDICINAL CHEMISTRY
QED : 0.648
SAscore : 2.217
Fsp : 0.143
MCE-18 : 16
NPscore : 0.773
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.053
H-HT : 0.205
DILI : 0.714
AMES Toxicity : 0.858
Rat Oral Acute Toxicity : 0.313
FDAMDD : 0.932
Skin Sensitization : 0.926
Carcinogencity : 0.556
Eye Corrosion : 0.008
Eye Irritation : 0.976
Respiratory Toxicity : 0.896
Bioconcentration Factor : 0.773
IGC50 : 4.453
LC50FM : 4.589
LC50DM : 5.56
NR-AR : 0.064
NR-AR-LBD: 0.012
NR-AhR : 0.973
NR-Aromatase : 0.606
NR-ER : 0.376
NR-ER-LBD : 0.826
NR-PPAR-gamma : 0.02
SR-ARE : 0.871
SR-ATAD5 : 0.774
SR-HSE : 0.821
SR-MMP : 0.924
SR-p53 : 0.85
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 : 3
EXCRETION
CL : 8.512
t1/2 : 0.813
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