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[ CAS No. 1498333-87-1 ] {[proInfo.proName]}

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Chemical Structure| 1498333-87-1
Chemical Structure| 1498333-87-1
Structure of 1498333-87-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1498333-87-1 ]

CAS No. :1498333-87-1 MDL No. :MFCD27923416
Formula : C12H13ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :CIJJNYGBSSBMHU-UHFFFAOYSA-N
M.W :220.70 Pubchem ID :72183424
Synonyms :

Calculated chemistry of [ 1498333-87-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.31
TPSA : 38.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.29
Log Po/w (WLOGP) : 2.86
Log Po/w (MLOGP) : 1.76
Log Po/w (SILICOS-IT) : 2.63
Consensus Log Po/w : 1.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.11
Solubility : 0.171 mg/ml ; 0.000774 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.397 mg/ml ; 0.0018 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.59
Solubility : 0.0057 mg/ml ; 0.0000258 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 1498333-87-1 ]

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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