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[ CAS No. 1369294-23-4 ] {[proInfo.proName]}

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Chemical Structure| 1369294-23-4
Chemical Structure| 1369294-23-4
Structure of 1369294-23-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1369294-23-4 ]

CAS No. :1369294-23-4 MDL No. :MFCD26668748
Formula : C9H7ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :AWCDJGAMTLNGSX-UHFFFAOYSA-N
M.W : 178.62 Pubchem ID :82584881
Synonyms :

Calculated chemistry of [ 1369294-23-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.16
TPSA : 38.91 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) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 2.05
Log Po/w (WLOGP) : 2.48
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 2.36
Consensus Log Po/w : 1.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.86
Solubility : 0.249 mg/ml ; 0.00139 mol/l
Class : Soluble
Log S (Ali) : -2.5
Solubility : 0.571 mg/ml ; 0.00319 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.96
Solubility : 0.0198 mg/ml ; 0.000111 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 1369294-23-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
Same Skeleton Products
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