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[ CAS No. 930766-09-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 930766-09-9
Chemical Structure| 930766-09-9
Chemical Structure| 930766-09-9
Structure of 930766-09-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 930766-09-9 ]

CAS No. :930766-09-9 MDL No. :MFCD11850098
Formula : C12H15ClO Boiling Point : -
Linear Structure Formula :- InChI Key :LKOIMBDVTMGGHH-UHFFFAOYSA-N
M.W : 210.70 Pubchem ID :20487443
Synonyms :

Calculated chemistry of [ 930766-09-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.5
TPSA : 20.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.58
Log Po/w (XLOGP3) : 3.19
Log Po/w (WLOGP) : 3.36
Log Po/w (MLOGP) : 3.21
Log Po/w (SILICOS-IT) : 3.37
Consensus Log Po/w : 3.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.41
Solubility : 0.0825 mg/ml ; 0.000392 mol/l
Class : Soluble
Log S (Ali) : -3.29
Solubility : 0.109 mg/ml ; 0.000517 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.65
Solubility : 0.0471 mg/ml ; 0.000223 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.28

Safety of [ 930766-09-9 ]

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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