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[ CAS No. 1261672-27-8 ]

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Chemical Structure| 1261672-27-8
Chemical Structure| 1261672-27-8
Structure of 1261672-27-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1261672-27-8 ]

CAS No. :1261672-27-8 MDL No. :MFCD18392504
Formula : C9H5ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZLUHPMARIFIJPW-UHFFFAOYSA-N
M.W :176.60 g/mol Pubchem ID :112692804
Synonyms :

Calculated chemistry of [ 1261672-27-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.69
TPSA : 47.58 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) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 2.18
Log Po/w (WLOGP) : 2.28
Log Po/w (MLOGP) : 1.66
Log Po/w (SILICOS-IT) : 2.75
Consensus Log Po/w : 2.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.61
Solubility : 0.431 mg/ml ; 0.00244 mol/l
Class : Soluble
Log S (Ali) : -2.81
Solubility : 0.272 mg/ml ; 0.00154 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.59
Solubility : 0.0457 mg/ml ; 0.000259 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 1261672-27-8 ]

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