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[ CAS No. 494209-39-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 494209-39-1
Chemical Structure| 494209-39-1
Structure of 494209-39-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 494209-39-1 ]

CAS No. :494209-39-1 MDL No. :MFCD29034901
Formula : C6H13ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :MONWWZXCWPTRDY-JBUOLDKXSA-N
M.W : 164.63 Pubchem ID :129706039
Synonyms :

Calculated chemistry of [ 494209-39-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 41.42
TPSA : 69.11 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) : -7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.43
Log Po/w (WLOGP) : 0.4
Log Po/w (MLOGP) : -0.05
Log Po/w (SILICOS-IT) : -0.32
Consensus Log Po/w : 0.09

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.07
Solubility : 14.2 mg/ml ; 0.086 mol/l
Class : Very soluble
Log S (Ali) : -1.45
Solubility : 5.86 mg/ml ; 0.0356 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.0
Solubility : 165.0 mg/ml ; 1.0 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.1

Safety of [ 494209-39-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312+P330-P501 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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