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[ CAS No. 1345098-78-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1345098-78-3
Chemical Structure| 1345098-78-3
Structure of 1345098-78-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1345098-78-3 ]

CAS No. :1345098-78-3 MDL No. :MFCD30738049
Formula : C23H24N6O2 Boiling Point : -
Linear Structure Formula :- InChI Key :AGLKBEPKKDHHKY-UHFFFAOYSA-N
M.W : 416.48 Pubchem ID :57340666
Synonyms :

Calculated chemistry of [ 1345098-78-3 ]

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.26
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 125.89
TPSA : 99.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.8
Log Po/w (XLOGP3) : 3.0
Log Po/w (WLOGP) : 2.7
Log Po/w (MLOGP) : 2.58
Log Po/w (SILICOS-IT) : 2.09
Consensus Log Po/w : 2.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.62
Solubility : 0.0101 mg/ml ; 0.0000242 mol/l
Class : Moderately soluble
Log S (Ali) : -4.74
Solubility : 0.0075 mg/ml ; 0.000018 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.55
Solubility : 0.000118 mg/ml ; 0.000000284 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.54

Safety of [ 1345098-78-3 ]

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