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[ CAS No. 54-05-7 ] {[proInfo.proName]}

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Chemical Structure| 54-05-7
Chemical Structure| 54-05-7
Structure of 54-05-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 54-05-7 ]

CAS No. :54-05-7 MDL No. :MFCD00024009
Formula : C18H26ClN3 Boiling Point : -
Linear Structure Formula :C9NH5(Cl)NHCH(CH3)C3H6N(C2H5)2 InChI Key :WHTVZRBIWZFKQO-UHFFFAOYSA-N
M.W : 319.87 Pubchem ID :2719
Synonyms :
NSC-187208;CHQ;CQ
Chemical Name :N4-(7-Chloroquinolin-4-yl)-N1,N1-diethylpentane-1,4-diamine

Calculated chemistry of [ 54-05-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.5
Num. rotatable bonds : 8
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 97.41
TPSA : 28.16 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.95
Log Po/w (XLOGP3) : 4.63
Log Po/w (WLOGP) : 4.62
Log Po/w (MLOGP) : 3.2
Log Po/w (SILICOS-IT) : 4.32
Consensus Log Po/w : 4.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.55
Solubility : 0.00905 mg/ml ; 0.0000283 mol/l
Class : Moderately soluble
Log S (Ali) : -4.95
Solubility : 0.00361 mg/ml ; 0.0000113 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.92
Solubility : 0.0000386 mg/ml ; 0.000000121 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.76

Safety of [ 54-05-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P273-P301+P312-P330-P501 UN#:N/A
Hazard Statements:H302-H413 Packing Group:N/A
GHS Pictogram:
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