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[ CAS No. 2453324-32-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2453324-32-6
Chemical Structure| 2453324-32-6
Structure of 2453324-32-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2453324-32-6 ]

CAS No. :2453324-32-6 MDL No. :MFCD32667039
Formula : C18H21Cl2N5 Boiling Point : -
Linear Structure Formula :- InChI Key :OFLOSUNRPFWODP-UHFFFAOYSA-N
M.W : 378.30 Pubchem ID :146013807
Synonyms :
CCT128930 hydrochloride

Calculated chemistry of [ 2453324-32-6 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 107.35
TPSA : 70.83 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.94
Log Po/w (WLOGP) : 3.57
Log Po/w (MLOGP) : 3.04
Log Po/w (SILICOS-IT) : 3.32
Consensus Log Po/w : 2.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.91
Solubility : 0.00462 mg/ml ; 0.0000122 mol/l
Class : Moderately soluble
Log S (Ali) : -5.13
Solubility : 0.00282 mg/ml ; 0.00000746 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.4
Solubility : 0.000152 mg/ml ; 0.000000402 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.48

Safety of [ 2453324-32-6 ]

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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