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[ CAS No. 1012864-23-1 ] {[proInfo.proName]}

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Chemical Structure| 1012864-23-1
Chemical Structure| 1012864-23-1
Structure of 1012864-23-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1012864-23-1 ]

CAS No. :1012864-23-1 MDL No. :MFCD27966987
Formula : C14H23ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :HPSKXAHVFGEADX-UHFFFAOYSA-N
M.W : 270.80 Pubchem ID :121230623
Synonyms :

Calculated chemistry of [ 1012864-23-1 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 79.78
TPSA : 32.34 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.07
Log Po/w (WLOGP) : 3.19
Log Po/w (MLOGP) : 2.63
Log Po/w (SILICOS-IT) : 2.64
Consensus Log Po/w : 2.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.3
Solubility : 0.135 mg/ml ; 0.000497 mol/l
Class : Soluble
Log S (Ali) : -3.42
Solubility : 0.104 mg/ml ; 0.000384 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.5
Solubility : 0.00847 mg/ml ; 0.0000313 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.95

Safety of [ 1012864-23-1 ]

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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