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[ CAS No. 76537-23-0 ] {[proInfo.proName]}

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Chemical Structure| 76537-23-0
Chemical Structure| 76537-23-0
Structure of 76537-23-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 76537-23-0 ]

CAS No. :76537-23-0 MDL No. :MFCD09909644
Formula : C6H4ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :PTWXEVLXAHFMKK-UHFFFAOYSA-N
M.W : 153.57 Pubchem ID :12841572
Synonyms :

Calculated chemistry of [ 76537-23-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.0
TPSA : 30.19 Ų

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) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 1.65
Log Po/w (WLOGP) : 1.38
Log Po/w (MLOGP) : 0.1
Log Po/w (SILICOS-IT) : 1.16
Consensus Log Po/w : 1.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.5
Solubility : 0.488 mg/ml ; 0.00318 mol/l
Class : Soluble
Log S (Ali) : -1.9
Solubility : 1.94 mg/ml ; 0.0127 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.31
Solubility : 0.747 mg/ml ; 0.00486 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 76537-23-0 ]

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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