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[ CAS No. 1374975-96-8 ] {[proInfo.proName]}

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Chemical Structure| 1374975-96-8
Chemical Structure| 1374975-96-8
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Product Details of [ 1374975-96-8 ]

CAS No. :1374975-96-8 MDL No. :MFCD13191717
Formula : C11H23ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :TWALJKZSNHQOBH-RJUBDTSPSA-N
M.W : 250.77 Pubchem ID :53484924
Synonyms :

Calculated chemistry of [ 1374975-96-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 75.08
TPSA : 41.57 ?2

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) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.12
Log Po/w (WLOGP) : 1.64
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 0.69
Consensus Log Po/w : 1.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.53
Solubility : 0.736 mg/ml ; 0.00294 mol/l
Class : Soluble
Log S (Ali) : -2.62
Solubility : 0.596 mg/ml ; 0.00238 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.6
Solubility : 6.34 mg/ml ; 0.0253 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.17

Safety of [ 1374975-96-8 ]

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