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[ CAS No. 1305712-16-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1305712-16-6
Chemical Structure| 1305712-16-6
Structure of 1305712-16-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1305712-16-6 ]

CAS No. :1305712-16-6 MDL No. :MFCD18089465
Formula : C9H10Cl3N Boiling Point : -
Linear Structure Formula :- InChI Key :VBYWXDXPQBZRIB-UHFFFAOYSA-N
M.W : 238.54 Pubchem ID :50988672
Synonyms :

Calculated chemistry of [ 1305712-16-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.6
TPSA : 26.02 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) : -5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.29
Log Po/w (WLOGP) : 3.61
Log Po/w (MLOGP) : 3.21
Log Po/w (SILICOS-IT) : 3.01
Consensus Log Po/w : 2.62

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.67
Solubility : 0.0513 mg/ml ; 0.000215 mol/l
Class : Soluble
Log S (Ali) : -3.51
Solubility : 0.0734 mg/ml ; 0.000308 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.64
Solubility : 0.0541 mg/ml ; 0.000227 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.4

Safety of [ 1305712-16-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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