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[ CAS No. 154-69-8 ] {[proInfo.proName]}

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Chemical Structure| 154-69-8
Chemical Structure| 154-69-8
Structure of 154-69-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 154-69-8 ]

CAS No. :154-69-8 MDL No. :MFCD00012815
Formula : C16H22ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :FSSICIQKZGUEAE-UHFFFAOYSA-N
M.W : 291.82 Pubchem ID :9066
Synonyms :
Pyribenzamine HCl;Tripelennamine hydrochloride
Chemical Name :N1-Benzyl-N2,N2-dimethyl-N1-(pyridin-2-yl)ethane-1,2-diamine hydrochloride

Calculated chemistry of [ 154-69-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.31
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 87.21
TPSA : 19.37 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.1
Log Po/w (WLOGP) : 3.3
Log Po/w (MLOGP) : 2.56
Log Po/w (SILICOS-IT) : 2.3
Consensus Log Po/w : 2.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.28
Solubility : 0.0153 mg/ml ; 0.0000524 mol/l
Class : Moderately soluble
Log S (Ali) : -4.21
Solubility : 0.0179 mg/ml ; 0.0000613 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.21
Solubility : 0.00181 mg/ml ; 0.00000619 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.27

Safety of [ 154-69-8 ]

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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