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[ CAS No. 288247-82-5 ] {[proInfo.proName]}

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Chemical Structure| 288247-82-5
Chemical Structure| 288247-82-5
Structure of 288247-82-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 288247-82-5 ]

CAS No. :288247-82-5 MDL No. :MFCD30478933
Formula : C9H14Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :AOKIOTLTYKVREB-KLQYNRQASA-N
M.W : 221.13 Pubchem ID :122198519
Synonyms :

Calculated chemistry of [ 288247-82-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.44
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.16
TPSA : 24.92 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 2.4
Log Po/w (MLOGP) : 1.46
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 1.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.6
Solubility : 0.553 mg/ml ; 0.0025 mol/l
Class : Soluble
Log S (Ali) : -1.91
Solubility : 2.71 mg/ml ; 0.0123 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.93
Solubility : 0.257 mg/ml ; 0.00116 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 288247-82-5 ]

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:
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