2,3-Dihydrobenzo[b][1,4]dioxine-6-carbaldehyde oxime

Introduction

CAS No. :	31127-39-6	MDL No. :	MFCD00862517
Formula :	C9H9NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	179.17	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.69
TPSA :	51.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	0.4
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	1.84 mg/ml ; 0.0103 mol/l
Class :	Very soluble
Log S (Ali) :	-1.88
Solubility :	2.37 mg/ml ; 0.0132 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	2.03 mg/ml ; 0.0113 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

Signal Word:	Danger	Class:	4.1,6.1
Precautionary Statements:	P240-P210-P241-P280-P370+P378-P501-P261-P270-P271-P264-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405	UN#:	2926
Hazard Statements:	H228-H301+H311+H331-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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