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[ CAS No. 1234480-84-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1234480-84-2
Chemical Structure| 1234480-84-2
Structure of 1234480-84-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1234480-84-2 ]

CAS No. :1234480-84-2 MDL No. :MFCD22683805
Formula : C31H38N8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :IWMCPJZTADUIFX-UHFFFAOYSA-N
M.W : 570.69 Pubchem ID :46843906
Synonyms :
Leucine-rich repeat kinase 2 IN-1

Calculated chemistry of [ 1234480-84-2 ]

Physicochemical Properties

Num. heavy atoms : 42
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.42
Num. rotatable bonds : 6
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 176.33
TPSA : 100.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.72
Log Po/w (XLOGP3) : 3.02
Log Po/w (WLOGP) : 1.84
Log Po/w (MLOGP) : 2.21
Log Po/w (SILICOS-IT) : 1.55
Consensus Log Po/w : 2.67

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -5.25
Solubility : 0.00317 mg/ml ; 0.00000556 mol/l
Class : Moderately soluble
Log S (Ali) : -4.8
Solubility : 0.00902 mg/ml ; 0.0000158 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.76
Solubility : 0.0000994 mg/ml ; 0.000000174 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.11

Safety of [ 1234480-84-2 ]

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:
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