Canonical Smiles : C1=CC2=C(C=C1O)C(=CN2)CCN
Inchi Key : QZAYGJVTTNCVMB-UHFFFAOYSA-N
IUPAC : 3-(2-aminoethyl)-1H-indol-5-ol
Pubchem ID : 5202
Smiles : NCCc1c[nH]c2ccc(O)cc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 176.09
Volume : 184.641
Density : 0.954
nHA : 3
nHD : 4
nRot : 2
nRing : 2
Max Ring : 9
nHet: 3
fChar : 0
nRig : 10
Flexibility : 0.2
Stereo Centers : 0
TPSA : 62.04
logS : -1.208
logP: 0.683
logD7.4 : -0.053
ABSORPTION
Caco-2 Permeability : -4.925
MDCK Permeability : 0.00000278848
Pgp-inhibitor : 0
Pgp-substrate : 0.443
HIA : 0.421
F20% : 0.954
F30% : 0.977
DISTRIBUTION
PPB : 0.166766
VD : 1.253
BBB Penetration : 0.109
Fu : 0.746668
METABOLISM
CYP 1A2 inhibitor : 0.816
CYP 1A2 substrate : 0.783
CYP 2C19 inhibitor : 0.108
CYP 2C19 substrate : 0.064
CYP 2C9 inhibitor : 0.036
CYP 2C9 substrate : 0.927
CYP 2D6 inhibitor : 0.671
CYP 2D6 substrate : 0.916
CYP 3A4 inhibitor : 0.031
CYP 3A4 substrate : 0.13
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MEDICINAL CHEMISTRY
QED : 0.647
SAscore : 2.13
Fsp : 0.2
MCE-18 : 10
NPscore : 0.636
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.088
H-HT : 0.243
DILI : 0.046
AMES Toxicity : 0.283
Rat Oral Acute Toxicity : 0.925
FDAMDD : 0.931
Skin Sensitization : 0.885
Carcinogencity : 0.063
Eye Corrosion : 0.125
Eye Irritation : 0.181
Respiratory Toxicity : 0.728
Bioconcentration Factor : 0.497
IGC50 : 3.832
LC50FM : 3.447
LC50DM : 5.738
NR-AR : 0.026
NR-AR-LBD: 0.013
NR-AhR : 0.957
NR-Aromatase : 0.723
NR-ER : 0.127
NR-ER-LBD : 0.813
NR-PPAR-gamma : 0.003
SR-ARE : 0.618
SR-ATAD5 : 0.308
SR-HSE : 0.803
SR-MMP : 0.568
SR-p53 : 0.363
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 11.054
t1/2 : 0.878
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