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[ CAS No. 2227425-05-8 ] {[proInfo.proName]}

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Chemical Structure| 2227425-05-8
Chemical Structure| 2227425-05-8
Structure of 2227425-05-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2227425-05-8 ]

CAS No. :2227425-05-8 MDL No. :MFCD31657405
Formula : C15H14ClF3N4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ATFQBBCQZKVZJN-QMMMGPOBSA-N
M.W : 374.75 Pubchem ID :134159047
Synonyms :
Chemical Name :(S)-3-Chloro-7-(2-(hydroxymethyl)morpholino)-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile

Calculated chemistry of [ 2227425-05-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.47
Num. rotatable bonds : 3
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 87.48
TPSA : 85.17 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.4
Log Po/w (XLOGP3) : 1.86
Log Po/w (WLOGP) : 3.38
Log Po/w (MLOGP) : 0.86
Log Po/w (SILICOS-IT) : 3.55
Consensus Log Po/w : 2.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.4
Solubility : 0.148 mg/ml ; 0.000395 mol/l
Class : Soluble
Log S (Ali) : -3.27
Solubility : 0.201 mg/ml ; 0.000537 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.62
Solubility : 0.00909 mg/ml ; 0.0000243 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.4

Safety of [ 2227425-05-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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