Home Cart 0 Sign in  

[ CAS No. 135330-08-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 135330-08-4
Chemical Structure| 135330-08-4
Structure of 135330-08-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 135330-08-4 ]

Related Doc. of [ 135330-08-4 ]

Alternatived Products of [ 135330-08-4 ]

Product Details of [ 135330-08-4 ]

CAS No. :135330-08-4 MDL No. :MFCD00879121
Formula : C13H12ClNOS2 Boiling Point : -
Linear Structure Formula :- InChI Key :BEJJGVDFQORITE-UHFFFAOYSA-N
M.W : 297.82 Pubchem ID :126203
Synonyms :

Calculated chemistry of [ 135330-08-4 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.31
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 82.76
TPSA : 76.79 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.76
Log Po/w (XLOGP3) : 3.67
Log Po/w (WLOGP) : 3.24
Log Po/w (MLOGP) : 2.52
Log Po/w (SILICOS-IT) : 5.43
Consensus Log Po/w : 3.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.38
Solubility : 0.0123 mg/ml ; 0.0000412 mol/l
Class : Moderately soluble
Log S (Ali) : -4.97
Solubility : 0.00318 mg/ml ; 0.0000107 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.71
Solubility : 0.00585 mg/ml ; 0.0000196 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.25

Safety of [ 135330-08-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
Historical Records