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[ CAS No. 1152949-12-6 ] {[proInfo.proName]}

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Chemical Structure| 1152949-12-6
Chemical Structure| 1152949-12-6
Structure of 1152949-12-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1152949-12-6 ]

CAS No. :1152949-12-6 MDL No. :MFCD11650174
Formula : C10H6Cl2N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 257.07 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1152949-12-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.54
TPSA : 55.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 3.01
Log Po/w (WLOGP) : 2.88
Log Po/w (MLOGP) : 2.41
Log Po/w (SILICOS-IT) : 2.13
Consensus Log Po/w : 2.45

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -3.71
Solubility : 0.0505 mg/ml ; 0.000196 mol/l
Class : Soluble
Log S (Ali) : -3.83
Solubility : 0.0378 mg/ml ; 0.000147 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.54
Solubility : 0.0747 mg/ml ; 0.00029 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.92

Safety of [ 1152949-12-6 ]

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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