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[ CAS No. 38707-70-9 ] {[proInfo.proName]}

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Chemical Structure| 38707-70-9
Chemical Structure| 38707-70-9
Structure of 38707-70-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 38707-70-9 ]

CAS No. :38707-70-9 MDL No. :MFCD00805837
Formula : C10H7NO Boiling Point : -
Linear Structure Formula :- InChI Key :OVZQVGZERAFSPI-UHFFFAOYSA-N
M.W : 157.17 Pubchem ID :170103
Synonyms :

Calculated chemistry of [ 38707-70-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.13
TPSA : 29.96 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : 1.93
Log Po/w (WLOGP) : 2.05
Log Po/w (MLOGP) : 1.14
Log Po/w (SILICOS-IT) : 2.62
Consensus Log Po/w : 1.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.58
Solubility : 0.412 mg/ml ; 0.00262 mol/l
Class : Soluble
Log S (Ali) : -2.18
Solubility : 1.03 mg/ml ; 0.00656 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.63
Solubility : 0.0364 mg/ml ; 0.000232 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 38707-70-9 ]

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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