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[ CAS No. 91469-55-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 91469-55-5
Chemical Structure| 91469-55-5
Structure of 91469-55-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 91469-55-5 ]

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Product Details of [ 91469-55-5 ]

CAS No. :91469-55-5 MDL No. :MFCD01630740
Formula : C5H10ClN Boiling Point : No data available
Linear Structure Formula :- InChI Key :UUABBBRHNAYHLO-UHFFFAOYSA-N
M.W : 119.59 Pubchem ID :2756395
Synonyms :

Calculated chemistry of [ 91469-55-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.23
TPSA : 26.02 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.31
Log Po/w (WLOGP) : 1.47
Log Po/w (MLOGP) : 1.0
Log Po/w (SILICOS-IT) : 0.7
Consensus Log Po/w : 0.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.41
Solubility : 4.69 mg/ml ; 0.0392 mol/l
Class : Very soluble
Log S (Ali) : -1.46
Solubility : 4.18 mg/ml ; 0.0349 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.1
Solubility : 95.4 mg/ml ; 0.798 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.99

Safety of [ 91469-55-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
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