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[ CAS No. 19230-55-8 ] {[proInfo.proName]}

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Chemical Structure| 19230-55-8
Chemical Structure| 19230-55-8
Structure of 19230-55-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 19230-55-8 ]

CAS No. :19230-55-8 MDL No. :MFCD04114217
Formula : C6H6ClN Boiling Point : No data available
Linear Structure Formula :- InChI Key :MOFLUZIBHAWPFV-UHFFFAOYSA-N
M.W : 127.57 Pubchem ID :2762899
Synonyms :

Calculated chemistry of [ 19230-55-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.21
TPSA : 12.89 ?2

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) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 1.84
Log Po/w (WLOGP) : 2.04
Log Po/w (MLOGP) : 1.41
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 1.91

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.576 mg/ml ; 0.00452 mol/l
Class : Soluble
Log S (Ali) : -1.73
Solubility : 2.37 mg/ml ; 0.0186 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.99
Solubility : 0.131 mg/ml ; 0.00103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 19230-55-8 ]

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