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49805-30-3|2-Azabicyclo[2.2.1]hept-5-en-3-one

49805-30-3|2-Azabicyclo[2.2.1]hept-5-en-3-one

CAS No. :49805-30-3MDL No. :MFCD00213364Formula :C6H7NOBoiling Point :No data availableLinear Structure Formula :-InChI

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CAS No. :49805-30-3 Brand :Qitai
Formula :C6H7NO M.W :109.13

Introduction

CAS No. :49805-30-3 MDL No. :MFCD00213364
Formula : C6H7NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :DDUFYKNOXPZZIW-UHFFFAOYSA-N
M.W : 109.13 Pubchem ID :548678
Synonyms :

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.17
TPSA : 29.1 Ų

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) : -6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.21
Log Po/w (XLOGP3) : 0.07
Log Po/w (WLOGP) : -0.32
Log Po/w (MLOGP) : 0.37
Log Po/w (SILICOS-IT) : 0.73
Consensus Log Po/w : 0.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.56
Solubility : 30.0 mg/ml ; 0.275 mol/l
Class : Very soluble
Log S (Ali) : -0.23
Solubility : 63.5 mg/ml ; 0.582 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.49
Solubility : 35.6 mg/ml ; 0.326 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.12
Signal Word:Warning Class:
Precautionary Statements:P501-P261-P272-P270-P264-P280-P302+P352-P362+P364-P333+P313-P301+P312+P330 UN#:
Hazard Statements:H302-H317 Packing Group:
GHS Pictogram:

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