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[ CAS No. 1485417-01-3 ] {[proInfo.proName]}

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Chemical Structure| 1485417-01-3
Chemical Structure| 1485417-01-3
Structure of 1485417-01-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1485417-01-3 ]

CAS No. :1485417-01-3 MDL No. :MFCD20731144
Formula : C9H15BClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :NLTVXNFNTNAFSL-UHFFFAOYSA-N
M.W : 215.49 Pubchem ID :56828044
Synonyms :

Calculated chemistry of [ 1485417-01-3 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 60.71
TPSA : 43.7 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.46
Log Po/w (WLOGP) : 0.08
Log Po/w (MLOGP) : 0.68
Log Po/w (SILICOS-IT) : -0.85
Consensus Log Po/w : 0.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.21
Solubility : 1.31 mg/ml ; 0.0061 mol/l
Class : Soluble
Log S (Ali) : -1.98
Solubility : 2.24 mg/ml ; 0.0104 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.8
Solubility : 3.4 mg/ml ; 0.0158 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 1485417-01-3 ]

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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