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[ CAS No. 946518-60-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 946518-60-1
Chemical Structure| 946518-60-1
Structure of 946518-60-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 946518-60-1 ]

CAS No. :946518-60-1 MDL No. :MFCD28900676
Formula : C24H32Cl4N6OS Boiling Point : -
Linear Structure Formula :- InChI Key :IEXCRLAGBWKVPW-UHFFFAOYSA-N
M.W : 594.43 Pubchem ID :68856073
Synonyms :
LY2409881;LY2409881 trihydrochloride

Calculated chemistry of [ 946518-60-1 ]

Physicochemical Properties

Num. heavy atoms : 36
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.46
Num. rotatable bonds : 9
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 163.71
TPSA : 101.63 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 6.3
Log Po/w (WLOGP) : 5.34
Log Po/w (MLOGP) : 3.03
Log Po/w (SILICOS-IT) : 4.66
Consensus Log Po/w : 3.87

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -7.21
Solubility : 0.0000368 mg/ml ; 0.0000000618 mol/l
Class : Poorly soluble
Log S (Ali) : -8.22
Solubility : 0.00000356 mg/ml ; 0.000000006 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.6
Solubility : 0.0000148 mg/ml ; 0.0000000249 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.08

Safety of [ 946518-60-1 ]

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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Chemical Structure| 946518-61-2

A698553[ 946518-61-2 ]

2-(5-Chloro-2-((3-(4-methylpiperazin-1-yl)propyl)amino)pyrimidin-4-yl)-N-cyclopropylbenzo[b]thiophene-4-carboxamide

Reason: Free-salt