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[ CAS No. 368429-78-1 ] {[proInfo.proName]}

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Chemical Structure| 368429-78-1
Chemical Structure| 368429-78-1
Structure of 368429-78-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 368429-78-1 ]

CAS No. :368429-78-1 MDL No. :MFCD19980510
Formula : C12H19ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :NLKWAJAEIWXJJY-UHFFFAOYSA-N
M.W : 226.75 Pubchem ID :54606353
Synonyms :

Calculated chemistry of [ 368429-78-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 69.81
TPSA : 29.26 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) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.17
Log Po/w (WLOGP) : 1.88
Log Po/w (MLOGP) : 2.02
Log Po/w (SILICOS-IT) : 1.76
Consensus Log Po/w : 1.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.78
Solubility : 0.379 mg/ml ; 0.00167 mol/l
Class : Soluble
Log S (Ali) : -2.42
Solubility : 0.867 mg/ml ; 0.00382 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.261 mg/ml ; 0.00115 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 368429-78-1 ]

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