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[ CAS No. 1185312-44-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1185312-44-0
Chemical Structure| 1185312-44-0
Structure of 1185312-44-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1185312-44-0 ]

CAS No. :1185312-44-0 MDL No. :MFCD08752675
Formula : C9H15ClN4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :HKCTVZMKHJIONA-UHFFFAOYSA-N
M.W : 214.70 Pubchem ID :45787057
Synonyms :

Calculated chemistry of [ 1185312-44-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 62.13
TPSA : 49.84 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.45
Log Po/w (WLOGP) : 0.87
Log Po/w (MLOGP) : 0.52
Log Po/w (SILICOS-IT) : 0.9
Consensus Log Po/w : 0.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.27
Solubility : 1.15 mg/ml ; 0.00537 mol/l
Class : Soluble
Log S (Ali) : -2.1
Solubility : 1.7 mg/ml ; 0.0079 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.91
Solubility : 0.264 mg/ml ; 0.00123 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.34

Safety of [ 1185312-44-0 ]

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