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Plant List having: 1,3,4-tris(trimethylsilyloxy)octadecane-2-amine | 1 | Coriandum sativum |
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Details of : 1,3,4-tris(trimethylsilyloxy)octadecane-2-amine
Canonical Smiles : CCCCCCCCCCCCCCC(C(C(CO[Si](C)(C)C)N)O[Si](C)(C)C)O[Si](C)(C)C
Inchi Key : YGJCHGIJMHIICG-UHFFFAOYSA-N
IUPAC : 1,3,4-tris(trimethylsilyloxy)octadecan-2-amine
Pubchem ID : 583279
Smiles : CCCCCCCCCCCCCCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(N)CO[Si](C)(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 533.41
Volume : 116378000
Density : 0
nHA : 4
nHD : 2
nRot : 22
nRing : 0
Max Ring : 0
nHet: 7
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 3
TPSA : 53.71
logS : -7.853
logP: 9.089
logD7.4 : 6.579
ABSORPTION
Caco-2 Permeability : -5.194
MDCK Permeability : 0.0000118103
Pgp-inhibitor : 0.899
Pgp-substrate : 0.013
HIA : 0.017
F20% : 0.748
F30% : 0.74
DISTRIBUTION
PPB : 1.00452
VD : 3.528
BBB Penetration : 0.001
Fu : 0.0249953
METABOLISM
CYP 1A2 inhibitor : 0.101
CYP 1A2 substrate : 0.907
CYP 2C19 inhibitor : 0.426
CYP 2C19 substrate : 0.959
CYP 2C9 inhibitor : 0.136
CYP 2C9 substrate : 0.782
CYP 2D6 inhibitor : 0.181
CYP 2D6 substrate : 0.865
CYP 3A4 inhibitor : 0.427
CYP 3A4 substrate : 0.164
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MEDICINAL CHEMISTRY
QED : 0.112
SAscore : 4.059
Fsp : 1
MCE-18 : 12
NPscore : 0.413
Lipinski Rule : Rejected
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.744
H-HT : 0.079
DILI : 0.035
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.002
FDAMDD : 0.034
Skin Sensitization : 0.928
Carcinogencity : 0.025
Eye Corrosion : 0.994
Eye Irritation : 0.051
Respiratory Toxicity : 0.99
Bioconcentration Factor : 3.851
IGC50 : 5.93
LC50FM : 6.062
LC50DM : 6.468
NR-AR : 0.061
NR-AR-LBD: 0.001
NR-AhR : 0.001
NR-Aromatase : 0.844
NR-ER : 0.015
NR-ER-LBD : 0.077
NR-PPAR-gamma : 0.002
SR-ARE : 0.808
SR-ATAD5 : 0.002
SR-HSE : 0.077
SR-MMP : 0.923
SR-p53 : 0.018
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.868
t1/2 : 0.019
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