Canonical Smiles : CCN(CC)CC(=O)NC1=C(C=CC=C1C)C
Inchi Key : NNJVILVZKWQKPM-UHFFFAOYSA-N
IUPAC : 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide
Pubchem ID : 3676
Smiles : CCN(CC)CC(=O)NC1=C(C=CC=C1C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 234.17
Volume : 262.382
Density : 0.892
nHA : 3
nHD : 1
nRot : 6
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 7
Flexibility : 0.857
Stereo Centers : 0
TPSA : 32.34
logS : -1.323
logP: 2.1
logD7.4 : 2.116
ABSORPTION
Caco-2 Permeability : -4.367
MDCK Permeability : 0.0000219547
Pgp-inhibitor : 0.008
Pgp-substrate : 0.989
HIA : 0.003
F20% : 0.113
F30% : 0.008
DISTRIBUTION
PPB : 0.687868
VD : 1.46
BBB Penetration : 0.774
Fu : 0.394976
METABOLISM
CYP 1A2 inhibitor : 0.111
CYP 1A2 substrate : 0.734
CYP 2C19 inhibitor : 0.106
CYP 2C19 substrate : 0.837
CYP 2C9 inhibitor : 0.043
CYP 2C9 substrate : 0.368
CYP 2D6 inhibitor : 0.311
CYP 2D6 substrate : 0.473
CYP 3A4 inhibitor : 0.044
CYP 3A4 substrate : 0.781
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MEDICINAL CHEMISTRY
QED : 0.849
SAscore : 1.811
Fsp : 0.5
MCE-18 : 8
NPscore : -1.687
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 : 0.055
H-HT : 0.197
DILI : 0.091
AMES Toxicity : 0.223
Rat Oral Acute Toxicity : 0.978
FDAMDD : 0.03
Skin Sensitization : 0.519
Carcinogencity : 0.106
Eye Corrosion : 0.005
Eye Irritation : 0.027
Respiratory Toxicity : 0.984
Bioconcentration Factor : 0.467
IGC50 : 2.21
LC50FM : 3.182
LC50DM : 3.31
NR-AR : 0.244
NR-AR-LBD: 0.002
NR-AhR : 0.024
NR-Aromatase : 0.004
NR-ER : 0.19
NR-ER-LBD : 0.032
NR-PPAR-gamma : 0.005
SR-ARE : 0.021
SR-ATAD5 : 0.009
SR-HSE : 0.01
SR-MMP : 0.006
SR-p53 : 0.009
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 16.174
t1/2 : 0.888
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