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[ CAS No. 117970-23-7 ] {[proInfo.proName]}

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Chemical Structure| 117970-23-7
Chemical Structure| 117970-23-7
Structure of 117970-23-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 117970-23-7 ]

CAS No. :117970-23-7 MDL No. :MFCD00238560
Formula : C9H8ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :VATCRGBXBABPDD-UHFFFAOYSA-N
M.W : 181.62 Pubchem ID :2737463
Synonyms :

Calculated chemistry of [ 117970-23-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.8
TPSA : 25.02 ?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) : -5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 2.65
Log Po/w (WLOGP) : 2.83
Log Po/w (MLOGP) : 1.8
Log Po/w (SILICOS-IT) : 3.13
Consensus Log Po/w : 2.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.12
Solubility : 0.136 mg/ml ; 0.000751 mol/l
Class : Soluble
Log S (Ali) : -2.83
Solubility : 0.271 mg/ml ; 0.00149 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.03
Solubility : 0.0171 mg/ml ; 0.0000942 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 117970-23-7 ]

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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