Canonical Smiles : C1=CC=C2C(=C1)C3=C(N2)C=CN=C3C4=CC=C(O4)CO
Inchi Key : NJYJKDXLWUBPOW-UHFFFAOYSA-N
IUPAC : [5-(5H-pyrido[4,3-b]indol-1-yl)furan-2-yl]methanol
Pubchem ID : 50936832
Smiles : C1=CC=C2C(=C1)C3=C(N2)C=CN=C3C4=CC=C(O4)CO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 264.09
Volume : 269.549
Density : 0.98
nHA : 4
nHD : 2
nRot : 2
nRing : 4
Max Ring : 13
nHet: 4
fChar : 0
nRig : 20
Flexibility : 0.1
Stereo Centers : 0
TPSA : 62.05
logS : -3.993
logP: 2.47
logD7.4 : 2.735
ABSORPTION
Caco-2 Permeability : -4.907
MDCK Permeability : 0.0000107444
Pgp-inhibitor : 0.111
Pgp-substrate : 0.004
HIA : 0.024
F20% : 0.992
F30% : 1
DISTRIBUTION
PPB : 0.921585
VD : 0.864
BBB Penetration : 0.77
Fu : 0.0807341
METABOLISM
CYP 1A2 inhibitor : 0.995
CYP 1A2 substrate : 0.492
CYP 2C19 inhibitor : 0.89
CYP 2C19 substrate : 0.09
CYP 2C9 inhibitor : 0.703
CYP 2C9 substrate : 0.933
CYP 2D6 inhibitor : 0.827
CYP 2D6 substrate : 0.913
CYP 3A4 inhibitor : 0.773
CYP 3A4 substrate : 0.254
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MEDICINAL CHEMISTRY
QED : 0.582
SAscore : 2.398
Fsp : 0.062
MCE-18 : 19
NPscore : 0.106
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.046
H-HT : 0.624
DILI : 0.969
AMES Toxicity : 0.708
Rat Oral Acute Toxicity : 0.827
FDAMDD : 0.721
Skin Sensitization : 0.316
Carcinogencity : 0.785
Eye Corrosion : 0.004
Eye Irritation : 0.798
Respiratory Toxicity : 0.986
Bioconcentration Factor : 1.059
IGC50 : 3.917
LC50FM : 5.075
LC50DM : 5.54
NR-AR : 0.007
NR-AR-LBD: 0.072
NR-AhR : 0.966
NR-Aromatase : 0.794
NR-ER : 0.341
NR-ER-LBD : 0.263
NR-PPAR-gamma : 0.843
SR-ARE : 0.834
SR-ATAD5 : 0.714
SR-HSE : 0.781
SR-MMP : 0.742
SR-p53 : 0.91
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 5.13
t1/2 : 0.58
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