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[ CAS No. 700874-72-2 ] {[proInfo.proName]}

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Chemical Structure| 700874-72-2
Chemical Structure| 700874-72-2
Structure of 700874-72-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 700874-72-2 ]

CAS No. :700874-72-2 MDL No. :MFCD12923319
Formula : C22H19N5O Boiling Point : -
Linear Structure Formula :- InChI Key :IVRXNBXKWIJUQB-UHFFFAOYSA-N
M.W : 369.42 Pubchem ID :10090485
Synonyms :
Galunisertib
Chemical Name :4-(2-(6-Methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline-6-carboxamide

Calculated chemistry of [ 700874-72-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.18
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 108.18
TPSA : 86.69 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.75
Log Po/w (XLOGP3) : 2.39
Log Po/w (WLOGP) : 3.51
Log Po/w (MLOGP) : 1.84
Log Po/w (SILICOS-IT) : 3.69
Consensus Log Po/w : 2.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.99
Solubility : 0.0375 mg/ml ; 0.000102 mol/l
Class : Soluble
Log S (Ali) : -3.85
Solubility : 0.052 mg/ml ; 0.000141 mol/l
Class : Soluble
Log S (SILICOS-IT) : -7.13
Solubility : 0.0000275 mg/ml ; 0.0000000745 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.27

Safety of [ 700874-72-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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