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[ CAS No. 1073666-55-3 ] {[proInfo.proName]}

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Chemical Structure| 1073666-55-3
Chemical Structure| 1073666-55-3
Structure of 1073666-55-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1073666-55-3 ]

CAS No. :1073666-55-3 MDL No. :MFCD18651597
Formula : C4H9ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :YUOMYYHJZHVWDF-PGMHMLKASA-N
M.W : 120.58 Pubchem ID :55295367
Synonyms :

Calculated chemistry of [ 1073666-55-3 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 30.76
TPSA : 49.81 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.21
Log Po/w (WLOGP) : 1.05
Log Po/w (MLOGP) : 0.08
Log Po/w (SILICOS-IT) : -0.3
Consensus Log Po/w : 0.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.65
Solubility : 26.8 mg/ml ; 0.222 mol/l
Class : Very soluble
Log S (Ali) : -0.82
Solubility : 18.5 mg/ml ; 0.153 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.34
Solubility : 55.5 mg/ml ; 0.46 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 1073666-55-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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