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[ CAS No. 916317-00-5 ] {[proInfo.proName]}

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Chemical Structure| 916317-00-5
Chemical Structure| 916317-00-5
Structure of 916317-00-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 916317-00-5 ]

CAS No. :916317-00-5 MDL No. :MFCD08062602
Formula : C7H16ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :FLRDPZJPRQWKLD-UHFFFAOYSA-N
M.W : 165.66 Pubchem ID :17218599
Synonyms :

Calculated chemistry of [ 916317-00-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.42
TPSA : 21.26 Ų

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) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.2
Log Po/w (WLOGP) : 1.05
Log Po/w (MLOGP) : 0.9
Log Po/w (SILICOS-IT) : 1.38
Consensus Log Po/w : 0.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.49
Solubility : 5.35 mg/ml ; 0.0323 mol/l
Class : Very soluble
Log S (Ali) : -1.24
Solubility : 9.47 mg/ml ; 0.0572 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.58
Solubility : 4.33 mg/ml ; 0.0261 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.21

Safety of [ 916317-00-5 ]

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