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[ CAS No. 1375474-54-6 ] {[proInfo.proName]}

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Chemical Structure| 1375474-54-6
Chemical Structure| 1375474-54-6
Structure of 1375474-54-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1375474-54-6 ]

CAS No. :1375474-54-6 MDL No. :MFCD21602628
Formula : C8H10ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :NTYADVNWVCFUHI-UHFFFAOYSA-N
M.W : 183.64 Pubchem ID :73994760
Synonyms :

Calculated chemistry of [ 1375474-54-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.6
TPSA : 61.84 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -10.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -4.45
Log Po/w (WLOGP) : 1.17
Log Po/w (MLOGP) : 1.1
Log Po/w (SILICOS-IT) : 0.62
Consensus Log Po/w : -0.31

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.59
Solubility : 7090.0 mg/ml ; 38.6 mol/l
Class : Highly soluble
Log S (Ali) : 3.77
Solubility : 1080000.0 mg/ml ; 5860.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.56
Solubility : 0.506 mg/ml ; 0.00275 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 1375474-54-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:
GHS Pictogram:
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