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[ CAS No. 214358-33-5 ] {[proInfo.proName]}

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Chemical Structure| 214358-33-5
Chemical Structure| 214358-33-5
Structure of 214358-33-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 214358-33-5 ]

CAS No. :214358-33-5 MDL No. :MFCD03428622
Formula : C10H17Cl2N3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 250.17 Pubchem ID :-
Synonyms :
1400W (hydrochloride);N-(3-(Aminomethyl)benzyl)acetamidine;1400W Dihydrochloride

Calculated chemistry of [ 214358-33-5 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 3.0
Molar Refractivity : 69.02
TPSA : 61.9 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.58
Log Po/w (WLOGP) : 2.53
Log Po/w (MLOGP) : 1.98
Log Po/w (SILICOS-IT) : 1.48
Consensus Log Po/w : 1.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.42
Solubility : 0.955 mg/ml ; 0.00382 mol/l
Class : Soluble
Log S (Ali) : -2.49
Solubility : 0.808 mg/ml ; 0.00323 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.105 mg/ml ; 0.00042 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.59

Safety of [ 214358-33-5 ]

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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