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[ CAS No. 540737-29-9 ] {[proInfo.proName]}

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Chemical Structure| 540737-29-9
Chemical Structure| 540737-29-9
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Product Details of [ 540737-29-9 ]

CAS No. :540737-29-9 MDL No. :MFCD11616529
Formula : C22H28N6O8 Boiling Point : -
Linear Structure Formula :- InChI Key :SYIKUFDOYJFGBQ-YLAFAASESA-N
M.W : 504.49 Pubchem ID :10174505
Synonyms :
Tasocitinib citrate;CP-690550 citrate;CP 690,550;Tofacitinib (citrate)
Chemical Name :3-((3R,4R)-4-Methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile 2-hydroxypropane-1,2,3-tricarboxylate

Calculated chemistry of [ 540737-29-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 36
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.5
Num. rotatable bonds : 9
Num. H-bond acceptors : 11.0
Num. H-bond donors : 5.0
Molar Refractivity : 128.67
TPSA : 221.04 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.28
Log Po/w (XLOGP3) : -0.52
Log Po/w (WLOGP) : -0.08
Log Po/w (MLOGP) : -1.05
Log Po/w (SILICOS-IT) : 1.04
Consensus Log Po/w : 0.13

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : -2.23
Solubility : 2.96 mg/ml ; 0.00587 mol/l
Class : Soluble
Log S (Ali) : -3.65
Solubility : 0.112 mg/ml ; 0.000222 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.34
Solubility : 0.233 mg/ml ; 0.000461 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.23

Safety of [ 540737-29-9 ]

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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[ 540737-29-9 ]

Chemical Structure| 477600-75-2

A280750[ 477600-75-2 ]

3-((3R,4R)-4-Methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile

Reason: Free-salt

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