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[ CAS No. 1453834-21-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1453834-21-3
Chemical Structure| 1453834-21-3
Structure of 1453834-21-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1453834-21-3 ]

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Product Details of [ 1453834-21-3 ]

CAS No. :1453834-21-3 MDL No. :MFCD28411427
Formula : C23H28N8O Boiling Point : -
Linear Structure Formula :- InChI Key :LSGRZENCFIIHNV-UHFFFAOYSA-N
M.W : 432.52 Pubchem ID :78161839
Synonyms :
LDC044297

Calculated chemistry of [ 1453834-21-3 ]

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 20
Fraction Csp3 : 0.39
Num. rotatable bonds : 7
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 126.6
TPSA : 94.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.04
Log Po/w (XLOGP3) : 3.43
Log Po/w (WLOGP) : 2.45
Log Po/w (MLOGP) : 2.63
Log Po/w (SILICOS-IT) : 1.65
Consensus Log Po/w : 2.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.68
Solubility : 0.00897 mg/ml ; 0.0000207 mol/l
Class : Moderately soluble
Log S (Ali) : -5.09
Solubility : 0.00353 mg/ml ; 0.00000816 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.51
Solubility : 0.000134 mg/ml ; 0.00000031 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.19

Safety of [ 1453834-21-3 ]

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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