7-Nitroisoquinolin-1(2H)-one

Introduction

CAS No. :	20141-83-7	MDL No. :	MFCD15526743
Formula :	C9H6N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YJZDQXBQGAXXGP-UHFFFAOYSA-N
M.W :	190.16	Pubchem ID :	11019638
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.39
TPSA :	78.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	1.44
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	0.37
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	1.17 mg/ml ; 0.00613 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	0.745 mg/ml ; 0.00392 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.194 mg/ml ; 0.00102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

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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