Canonical Smiles : C1Oc2=C(O1)C=C(C=C2)Cn
Inchi Key : Zilsbzlqgrbmor-Uhfffaoysa-N
IUPAC : 1,3-Benzodioxol-5-Ylmethanamine
Pubchem ID : 75799
Smiles : NCc1ccc2c(c1)OCO2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 151.06
Volume : 150.479
Density : 1.004
nHA : 3
nHD : 2
nRot : 1
nRing : 2
Max Ring : 9
nHet: 3
fChar : 0
nRig : 10
Flexibility : 0.1
Stereo Centers : 0
TPSA : 44.48
logS : 0.192
logP: 0.857
logD7.4 : 0.203
ABSORPTION
Caco-2 Permeability : -4.375
MDCK Permeability : 0.0000292466
Pgp-inhibitor : 0.001
Pgp-substrate : 0.343
HIA : 0.002
F20% : 0.002
F30% : 0.002
DISTRIBUTION
PPB : 0.195452
VD : 2.331
BBB Penetration : 0.353
Fu : 0.514397
METABOLISM
CYP 1A2 inhibitor : 0.994
CYP 1A2 substrate : 0.353
CYP 2C19 inhibitor : 0.692
CYP 2C19 substrate : 0.607
CYP 2C9 inhibitor : 0.032
CYP 2C9 substrate : 0.723
CYP 2D6 inhibitor : 0.974
CYP 2D6 substrate : 0.924
CYP 3A4 inhibitor : 0.858
CYP 3A4 substrate : 0.226
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MEDICINAL CHEMISTRY
QED : 0.647
SAscore : 1.859
Fsp : 0.25
MCE-18 : 19.8
NPscore : 0.039
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.1
H-HT : 0.182
DILI : 0.202
AMES Toxicity : 0.04
Rat Oral Acute Toxicity : 0.597
FDAMDD : 0.248
Skin Sensitization : 0.566
Carcinogencity : 0.693
Eye Corrosion : 0.984
Eye Irritation : 0.215
Respiratory Toxicity : 0.94
Bioconcentration Factor : 0.558
IGC50 : 2.786
LC50FM : 3.335
LC50DM : 4.226
NR-AR : 0.472
NR-AR-LBD: 0.215
NR-AhR : 0.757
NR-Aromatase : 0.011
NR-ER : 0.171
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.002
SR-ARE : 0.037
SR-ATAD5 : 0.142
SR-HSE : 0.014
SR-MMP : 0.022
SR-p53 : 0.056
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 12.533
t1/2 : 0.757
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