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[ CAS No. 4964-69-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4964-69-6
Chemical Structure| 4964-69-6
Structure of 4964-69-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 4964-69-6 ]

CAS No. :4964-69-6 MDL No. :MFCD07802817
Formula : C10H8ClN Boiling Point : No data available
Linear Structure Formula :- InChI Key :VNFYMAPAENTMMO-UHFFFAOYSA-N
M.W : 177.63 Pubchem ID :12324243
Synonyms :

Calculated chemistry of [ 4964-69-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.72
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) : -5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 3.22
Log Po/w (WLOGP) : 3.2
Log Po/w (MLOGP) : 2.71
Log Po/w (SILICOS-IT) : 3.56
Consensus Log Po/w : 3.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.59
Solubility : 0.046 mg/ml ; 0.000259 mol/l
Class : Soluble
Log S (Ali) : -3.16
Solubility : 0.122 mg/ml ; 0.000687 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.7
Solubility : 0.00354 mg/ml ; 0.0000199 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 4964-69-6 ]

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