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Details of : (3),-N-Methylholarrhimine
Canonical Smiles : Cc1Coccn1
Inchi Key : Sfwwgmkxcylzeg-Uhfffaoysa-N
IUPAC : 3-Methylmorpholine
Pubchem ID : 292103
Smiles : CC1COCCN1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 101.08
Volume : 106.267
Density : 0.951
nHA : 2
nHD : 1
nRot : 0
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 6
Flexibility : 0
Stereo Centers : 1
TPSA : 21.26
logS : 0.882
logP: -0.102
logD7.4 : -0.45
ABSORPTION
Caco-2 Permeability : -4.503
MDCK Permeability : 0.0000147433
Pgp-inhibitor : 0
Pgp-substrate : 0.131
HIA : 0.005
F20% : 0.003
F30% : 0.003
DISTRIBUTION
PPB : 0.114772
VD : 1.169
BBB Penetration : 0.469
Fu : 0.909841
METABOLISM
CYP 1A2 inhibitor : 0.028
CYP 1A2 substrate : 0.114
CYP 2C19 inhibitor : 0.03
CYP 2C19 substrate : 0.793
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.097
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.714
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.234
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MEDICINAL CHEMISTRY
QED : 0.463
SAscore : 3.381
Fsp : 1
MCE-18 : 11.2
NPscore : 0.636
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 : 0.023
H-HT : 0.432
DILI : 0.029
AMES Toxicity : 0.224
Rat Oral Acute Toxicity : 0.518
FDAMDD : 0.039
Skin Sensitization : 0.471
Carcinogencity : 0.845
Eye Corrosion : 0.725
Eye Irritation : 0.891
Respiratory Toxicity : 0.582
Bioconcentration Factor : 0.224
IGC50 : 1.688
LC50FM : 2.313
LC50DM : 3.323
NR-AR : 0.009
NR-AR-LBD: 0.002
NR-AhR : 0.023
NR-Aromatase : 0.003
NR-ER : 0.112
NR-ER-LBD : 0.004
NR-PPAR-gamma : 0.002
SR-ARE : 0.034
SR-ATAD5 : 0.009
SR-HSE : 0.019
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 : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 7.512
t1/2 : 0.457
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