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[ CAS No. 638-23-3 ] {[proInfo.proName]}

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Chemical Structure| 638-23-3
Chemical Structure| 638-23-3
Structure of 638-23-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 638-23-3 ]

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Product Details of [ 638-23-3 ]

CAS No. :638-23-3 MDL No. :MFCD00002614
Formula : C5H9NO4S Boiling Point : -
Linear Structure Formula :HOOCCH2SCH2CH(NH2)COOH InChI Key :GBFLZEXEOZUWRN-VKHMYHEASA-N
M.W : 179.19 Pubchem ID :193653
Synonyms :
Carbocysteine
Chemical Name :S-(Carboxymethyl)-L-cysteine

Calculated chemistry of [ 638-23-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 39.99
TPSA : 125.92 ?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) : -9.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.13
Log Po/w (XLOGP3) : -3.12
Log Po/w (WLOGP) : -0.78
Log Po/w (MLOGP) : -3.18
Log Po/w (SILICOS-IT) : -0.96
Consensus Log Po/w : -1.58

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : 1.34
Solubility : 3960.0 mg/ml ; 22.1 mol/l
Class : Highly soluble
Log S (Ali) : 1.04
Solubility : 1970.0 mg/ml ; 11.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.76
Solubility : 1040.0 mg/ml ; 5.81 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.08

Safety of [ 638-23-3 ]

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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Reason: Stable Isotope

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