Isoquinoline-4-carboxylic acid

Introduction

CAS No. :	7159-36-6	MDL No. :	MFCD00094344
Formula :	C10H7NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MCVMLYSLPCECGO-UHFFFAOYSA-N
M.W :	173.17	Pubchem ID :	459768
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	48.7
TPSA :	50.19 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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	-0.03
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.623 mg/ml ; 0.0036 mol/l
Class :	Soluble
Log S (Ali) :	-2.3
Solubility :	0.875 mg/ml ; 0.00505 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.147 mg/ml ; 0.000851 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.09

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

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