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[ CAS No. 1393466-87-9 ] {[proInfo.proName]}

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Chemical Structure| 1393466-87-9
Chemical Structure| 1393466-87-9
Structure of 1393466-87-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1393466-87-9 ]

CAS No. :1393466-87-9 MDL No. :MFCD29472263
Formula : C25H21F3N6O3S Boiling Point : -
Linear Structure Formula :- InChI Key :YYACLQUDUDXAPA-MRXNPFEDSA-N
M.W : 542.53 Pubchem ID :90116675
Synonyms :
Chemical Name :(R)-N-(3-(5-(2-Cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)-3-fluoropyrrolidine-1-sulfonamide

Calculated chemistry of [ 1393466-87-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 38
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.28
Num. rotatable bonds : 7
Num. H-bond acceptors : 10.0
Num. H-bond donors : 2.0
Molar Refractivity : 136.81
TPSA : 129.32 ?2

Pharmacokinetics

GI absorption : Low
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) : -7.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.97
Log Po/w (XLOGP3) : 2.76
Log Po/w (WLOGP) : 5.81
Log Po/w (MLOGP) : 2.43
Log Po/w (SILICOS-IT) : 3.94
Consensus Log Po/w : 3.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.89
Solubility : 0.007 mg/ml ; 0.0000129 mol/l
Class : Moderately soluble
Log S (Ali) : -5.13
Solubility : 0.00401 mg/ml ; 0.0000074 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.55
Solubility : 0.00000153 mg/ml ; 0.0000000028 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.24

Safety of [ 1393466-87-9 ]

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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