1-Oxo-1,2-dihydroisoquinoline-5-carboxylic acid

Introduction

CAS No. :	212374-18-0	MDL No. :	MFCD12024482
Formula :	C10H7NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MLQUDHWCGDWPDJ-UHFFFAOYSA-N
M.W :	189.17	Pubchem ID :	40152038
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 :	2.0
Molar Refractivity :	51.53
TPSA :	70.16 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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	1.23
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	1.26

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.02
Solubility :	1.82 mg/ml ; 0.00961 mol/l
Class :	Soluble
Log S (Ali) :	-1.92
Solubility :	2.29 mg/ml ; 0.0121 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.197 mg/ml ; 0.00104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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