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[ CAS No. 161805-78-3 ] {[proInfo.proName]}

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Chemical Structure| 161805-78-3
Chemical Structure| 161805-78-3
Structure of 161805-78-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 161805-78-3 ]

CAS No. :161805-78-3 MDL No. :N/A
Formula : C12H22ClNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :SBYKMTUAOVCQGA-WPRPVWTQSA-N
M.W : 263.76 Pubchem ID :10106831
Synonyms :

Calculated chemistry of [ 161805-78-3 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 8
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 69.31
TPSA : 55.4 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 : No
Log Kp (skin permeation) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.8
Log Po/w (XLOGP3) : 3.03
Log Po/w (WLOGP) : 2.73
Log Po/w (MLOGP) : 1.99
Log Po/w (SILICOS-IT) : 2.44
Consensus Log Po/w : 2.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.86
Solubility : 0.367 mg/ml ; 0.00139 mol/l
Class : Soluble
Log S (Ali) : -3.86
Solubility : 0.0365 mg/ml ; 0.000138 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.08
Solubility : 0.219 mg/ml ; 0.000832 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.34

Safety of [ 161805-78-3 ]

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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