Canonical Smiles : C1Coccn1
Inchi Key : Ynavuwvoskdbbp-Uhfffaoysa-N
IUPAC : Morpholine
Pubchem ID : 8083
Smiles : C1COCCN1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 87.07
Volume : 88.971
Density : 0.979
nHA : 2
nHD : 1
nRot : 0
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 6
Flexibility : 0
Stereo Centers : 0
TPSA : 21.26
logS : 1.061
logP: -0.556
logD7.4 : -0.603
ABSORPTION
Caco-2 Permeability : -4.585
MDCK Permeability : 0.0000118304
Pgp-inhibitor : 0
Pgp-substrate : 0.088
HIA : 0.004
F20% : 0.013
F30% : 0.006
DISTRIBUTION
PPB : 0.130947
VD : 1.186
BBB Penetration : 0.875
Fu : 0.870864
METABOLISM
CYP 1A2 inhibitor : 0.051
CYP 1A2 substrate : 0.128
CYP 2C19 inhibitor : 0.028
CYP 2C19 substrate : 0.826
CYP 2C9 inhibitor : 0.004
CYP 2C9 substrate : 0.091
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.252
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.232
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MEDICINAL CHEMISTRY
QED : 0.434
SAscore : 2.477
Fsp : 1
MCE-18 : 6
NPscore : -0.379
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 : 0.021
H-HT : 0.145
DILI : 0.024
AMES Toxicity : 0.07
Rat Oral Acute Toxicity : 0.255
FDAMDD : 0.018
Skin Sensitization : 0.908
Carcinogencity : 0.125
Eye Corrosion : 0.948
Eye Irritation : 0.984
Respiratory Toxicity : 0.413
Bioconcentration Factor : 0.112
IGC50 : 1.396
LC50FM : 2.195
LC50DM : 3.363
NR-AR : 0.005
NR-AR-LBD: 0.002
NR-AhR : 0.013
NR-Aromatase : 0.005
NR-ER : 0.104
NR-ER-LBD : 0.004
NR-PPAR-gamma : 0.002
SR-ARE : 0.045
SR-ATAD5 : 0.014
SR-HSE : 0.011
SR-MMP : 0.004
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 3
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 6.973
t1/2 : 0.484
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