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[ CAS No. 2095432-28-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2095432-28-1
Chemical Structure| 2095432-28-1
Structure of 2095432-28-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 2095432-28-1 ]

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Product Details of [ 2095432-28-1 ]

CAS No. :2095432-28-1 MDL No. :N/A
Formula : C16H15ClN4O Boiling Point : -
Linear Structure Formula :- InChI Key :SNODPNXOTKXHHH-UHFFFAOYSA-N
M.W : 314.77 Pubchem ID :129896721
Synonyms :
CPI-455 HCl

Calculated chemistry of [ 2095432-28-1 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.19
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 87.51
TPSA : 73.95 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.6
Log Po/w (WLOGP) : 3.49
Log Po/w (MLOGP) : 2.47
Log Po/w (SILICOS-IT) : 3.07
Consensus Log Po/w : 2.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.43
Solubility : 0.0116 mg/ml ; 0.000037 mol/l
Class : Moderately soluble
Log S (Ali) : -4.84
Solubility : 0.00455 mg/ml ; 0.0000145 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.04
Solubility : 0.00284 mg/ml ; 0.00000902 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.81

Safety of [ 2095432-28-1 ]

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:
Same Skeleton Products
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