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[ CAS No. 2044711-48-8 ] {[proInfo.proName]}

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Chemical Structure| 2044711-48-8
Chemical Structure| 2044711-48-8
Structure of 2044711-48-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2044711-48-8 ]

CAS No. :2044711-48-8 MDL No. :MFCD30530421
Formula : C3H7ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :MMQKOEIHXUWTTQ-DKWTVANSSA-N
M.W : 122.55 Pubchem ID :70577393
Synonyms :

Calculated chemistry of [ 2044711-48-8 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 31.01
TPSA : 55.12 Ų

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) : -7.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.76
Log Po/w (WLOGP) : -1.14
Log Po/w (MLOGP) : -0.42
Log Po/w (SILICOS-IT) : -0.26
Consensus Log Po/w : -0.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.12
Solubility : 92.7 mg/ml ; 0.757 mol/l
Class : Very soluble
Log S (Ali) : 0.08
Solubility : 147.0 mg/ml ; 1.2 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.04
Solubility : 136.0 mg/ml ; 1.11 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.25

Safety of [ 2044711-48-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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