3,4-Dihydro-5-hydroxy-1(2H)-isoquinolinone

Introduction

CAS No. :	56469-02-4	MDL No. :	MFCD02258901
Formula :	C9H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CMNQIVHHHBBVSC-UHFFFAOYSA-N
M.W :	163.17	Pubchem ID :	13236663
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.23
TPSA :	49.33 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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.24
Log Po/w (XLOGP3) :	0.88
Log Po/w (WLOGP) :	0.3
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	2.73 mg/ml ; 0.0167 mol/l
Class :	Very soluble
Log S (Ali) :	-1.5
Solubility :	5.16 mg/ml ; 0.0316 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.426 mg/ml ; 0.00261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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