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[ CAS No. 898044-15-0 ] {[proInfo.proName]}

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Chemical Structure| 898044-15-0
Chemical Structure| 898044-15-0
Structure of 898044-15-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 898044-15-0 ]

CAS No. :898044-15-0 MDL No. :MFCD18633226
Formula : C25H30N8OS Boiling Point : -
Linear Structure Formula :- InChI Key :AYCPARAPKDAOEN-LJQANCHMSA-N
M.W : 490.62 Pubchem ID :25227462
Synonyms :
PF-03758309;PF-309

Calculated chemistry of [ 898044-15-0 ]

Physicochemical Properties

Num. heavy atoms : 35
Num. arom. heavy atoms : 20
Fraction Csp3 : 0.36
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 143.01
TPSA : 130.31 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.44
Log Po/w (XLOGP3) : 3.1
Log Po/w (WLOGP) : 3.56
Log Po/w (MLOGP) : 2.3
Log Po/w (SILICOS-IT) : 3.77
Consensus Log Po/w : 3.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.73
Solubility : 0.00914 mg/ml ; 0.0000186 mol/l
Class : Moderately soluble
Log S (Ali) : -5.5
Solubility : 0.00154 mg/ml ; 0.00000313 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.96
Solubility : 0.00000543 mg/ml ; 0.0000000111 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.6

Safety of [ 898044-15-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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