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[ CAS No. 1188296-52-7 ] {[proInfo.proName]}

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Chemical Structure| 1188296-52-7
Chemical Structure| 1188296-52-7
Structure of 1188296-52-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1188296-52-7 ]

CAS No. :1188296-52-7 MDL No. :MFCD22123245
Formula : C17H18ClN5O2 Boiling Point : -
Linear Structure Formula :- InChI Key :AUMDBEHGJRZSOO-UHFFFAOYSA-N
M.W : 359.81 Pubchem ID :53472153
Synonyms :
Chemical Name :3-((3-Chlorophenoxy)methyl)-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Calculated chemistry of [ 1188296-52-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.35
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 95.18
TPSA : 88.08 Ų

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) : -6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.0
Log Po/w (XLOGP3) : 2.28
Log Po/w (WLOGP) : 2.85
Log Po/w (MLOGP) : 2.05
Log Po/w (SILICOS-IT) : 2.17
Consensus Log Po/w : 2.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.69
Solubility : 0.0739 mg/ml ; 0.000205 mol/l
Class : Soluble
Log S (Ali) : -3.77
Solubility : 0.0616 mg/ml ; 0.000171 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.11
Solubility : 0.00278 mg/ml ; 0.00000773 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.04

Safety of [ 1188296-52-7 ]

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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