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[ CAS No. 1190-49-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1190-49-4
Chemical Structure| 1190-49-4
Structure of 1190-49-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1190-49-4 ]

CAS No. :1190-49-4 MDL No. :
Formula : C7H15N3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :XIGSAGMEBXLVJJ-YFKPBYRVSA-N
M.W : 189.21 Pubchem ID :65072
Synonyms :
ε-Carbamyllysine;NSC 27428;L-Epsilon-Amino-Carbamoyl-Lysine;Homocitrulline
Chemical Name :(S)-2-Amino-6-ureidohexanoic acid

Calculated chemistry of [ 1190-49-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 4.0
Molar Refractivity : 46.34
TPSA : 118.44 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.67
Log Po/w (XLOGP3) : -2.83
Log Po/w (WLOGP) : -0.76
Log Po/w (MLOGP) : -2.85
Log Po/w (SILICOS-IT) : -1.38
Consensus Log Po/w : -1.43

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.23
Solubility : 3230.0 mg/ml ; 17.1 mol/l
Class : Highly soluble
Log S (Ali) : 0.9
Solubility : 1500.0 mg/ml ; 7.91 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.21
Solubility : 117.0 mg/ml ; 0.621 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 1190-49-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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