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[ CAS No. 921194-97-0 ] {[proInfo.proName]}

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Chemical Structure| 921194-97-0
Chemical Structure| 921194-97-0
Structure of 921194-97-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 921194-97-0 ]

CAS No. :921194-97-0 MDL No. :MFCD09836004
Formula : C10H8ClNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZUPVYZOPRHZKNJ-UHFFFAOYSA-N
M.W : 209.63 Pubchem ID :49108265
Synonyms :

Calculated chemistry of [ 921194-97-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.59
TPSA : 42.09 ?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) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 2.53
Log Po/w (WLOGP) : 2.61
Log Po/w (MLOGP) : 1.94
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 2.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.08
Solubility : 0.175 mg/ml ; 0.000837 mol/l
Class : Soluble
Log S (Ali) : -3.06
Solubility : 0.182 mg/ml ; 0.00087 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.98
Solubility : 0.0218 mg/ml ; 0.000104 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 921194-97-0 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302-H317-H319 Packing Group:
GHS Pictogram:
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Technical Information

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