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[ CAS No. 1181458-33-2 ] {[proInfo.proName]}

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Chemical Structure| 1181458-33-2
Chemical Structure| 1181458-33-2
Structure of 1181458-33-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1181458-33-2 ]

CAS No. :1181458-33-2 MDL No. :MFCD11858206
Formula : C6H10ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :IQNGIDOFRBBFGV-UHFFFAOYSA-N
M.W : 163.60 Pubchem ID :45792577
Synonyms :

Calculated chemistry of [ 1181458-33-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 41.92
TPSA : 49.33 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) : -8.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -2.17
Log Po/w (WLOGP) : 0.1
Log Po/w (MLOGP) : 0.35
Log Po/w (SILICOS-IT) : 0.45
Consensus Log Po/w : -0.25

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.58
Solubility : 620.0 mg/ml ; 3.79 mol/l
Class : Highly soluble
Log S (Ali) : 1.66
Solubility : 7560.0 mg/ml ; 46.2 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.4
Solubility : 64.5 mg/ml ; 0.394 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.15

Safety of [ 1181458-33-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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