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[ CAS No. 4707-32-8 ] β-Lapachone

Cat. No.: A951815
Chemical Structure| 4707-32-8
Chemical Structure| 4707-32-8
Structure of 4707-32-8 * Storage: Inert atmosphere,Room Temperature
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* Storage: Inert atmosphere,Room Temperature

* Shipping: Normal

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Product Details of [ 4707-32-8 ]

CAS No. :4707-32-8 MDL No. :MFCD01712233
Formula : C15H14O3 Boiling Point : -
Linear Structure Formula :(C13H8O)O2(CH3)2 InChI Key :QZPQTZZNNJUOLS-UHFFFAOYSA-N
M.W : 242.27 Pubchem ID :3885
Synonyms :
ARQ-501;NSC-26326;SL 11001;NSC 629749;Beta-Lapachone
Chemical Name :2,2-Dimethyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione

Calculated chemistry of [ 4707-32-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.86
TPSA : 43.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 2.2
Log Po/w (WLOGP) : 2.75
Log Po/w (MLOGP) : 1.4
Log Po/w (SILICOS-IT) : 3.53
Consensus Log Po/w : 2.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.257 mg/ml ; 0.00106 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.436 mg/ml ; 0.0018 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.59
Solubility : 0.00617 mg/ml ; 0.0000255 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 2.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.24

Safety of [ 4707-32-8 ]

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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