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[ CAS No. 85391-05-5 ] {[proInfo.proName]}

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Chemical Structure| 85391-05-5
Chemical Structure| 85391-05-5
Structure of 85391-05-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 85391-05-5 ]

CAS No. :85391-05-5 MDL No. :MFCD00190954
Formula : C8H18ClNO2S Boiling Point : -
Linear Structure Formula :- InChI Key :ONXXRAMAPIOLSS-FJXQXJEOSA-N
M.W : 227.75 Pubchem ID :21156159
Synonyms :
H-Met-OiPr hydrochloride
Chemical Name :H-Met-OiPr.HCl

Calculated chemistry of [ 85391-05-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.12
TPSA : 77.62 ?2

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) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.85
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : 1.4
Log Po/w (SILICOS-IT) : 1.0
Consensus Log Po/w : 1.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.02
Solubility : 2.17 mg/ml ; 0.00952 mol/l
Class : Soluble
Log S (Ali) : -3.1
Solubility : 0.181 mg/ml ; 0.000793 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.39
Solubility : 9.24 mg/ml ; 0.0406 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.89

Safety of [ 85391-05-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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