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[ CAS No. 344458-15-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 344458-15-7
Chemical Structure| 344458-15-7
Structure of 344458-15-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 344458-15-7 ]

CAS No. :344458-15-7 MDL No. :MFCD16618379
Formula : C17H18ClN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :RURAZZMDMNRXMI-UHFFFAOYSA-N
M.W : 331.80 Pubchem ID :16760621
Synonyms :
PJ-34 (hydrochloride);PJ34 hydrochloride

Calculated chemistry of [ 344458-15-7 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.18
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 95.86
TPSA : 65.2 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.51
Log Po/w (WLOGP) : 2.79
Log Po/w (MLOGP) : 2.16
Log Po/w (SILICOS-IT) : 2.69
Consensus Log Po/w : 2.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.66
Solubility : 0.0718 mg/ml ; 0.000216 mol/l
Class : Soluble
Log S (Ali) : -3.53
Solubility : 0.099 mg/ml ; 0.000299 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.79
Solubility : 0.000537 mg/ml ; 0.00000162 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.21

Safety of [ 344458-15-7 ]

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:
Same Skeleton Products
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[ 344458-15-7 ]

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Reason: Free-salt