1532-72-5 Isoquinoline N-Oxide

Introduction

CAS No. :	1532-72-5	MDL No. :	MFCD00006903
Formula :	C9H7NO	Boiling Point :	-
Linear Structure Formula :	C6H4(CH)3NO	InChI Key :	RZIAABRFQASVSW-UHFFFAOYSA-N
M.W :	145.16	Pubchem ID :	290378
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.11
TPSA :	25.46 Ų

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) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	0.25
Log Po/w (WLOGP) :	1.47
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.57
Solubility :	3.91 mg/ml ; 0.0269 mol/l
Class :	Very soluble
Log S (Ali) :	-0.35
Solubility :	65.5 mg/ml ; 0.452 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.28
Solubility :	0.76 mg/ml ; 0.00524 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

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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