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[ CAS No. 1236791-61-9 ] {[proInfo.proName]}

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Chemical Structure| 1236791-61-9
Chemical Structure| 1236791-61-9
Structure of 1236791-61-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1236791-61-9 ]

CAS No. :1236791-61-9 MDL No. :MFCD20527356
Formula : C8H12Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :PDMZUWJDEZQVHU-UHFFFAOYSA-N
M.W : 207.10 Pubchem ID :67143312
Synonyms :

Calculated chemistry of [ 1236791-61-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.35
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) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.85
Log Po/w (WLOGP) : 1.99
Log Po/w (MLOGP) : 1.17
Log Po/w (SILICOS-IT) : 1.83
Consensus Log Po/w : 1.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.59
Solubility : 0.528 mg/ml ; 0.00255 mol/l
Class : Soluble
Log S (Ali) : -1.99
Solubility : 2.1 mg/ml ; 0.0101 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.64
Solubility : 0.471 mg/ml ; 0.00228 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.39

Safety of [ 1236791-61-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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