6-Aminoisoquinolin-1-ol

Introduction

CAS No. :	216099-46-6	MDL No. :	MFCD12547311
Formula :	C9H8N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IZATWLMRJBAQAH-UHFFFAOYSA-N
M.W :	160.17	Pubchem ID :	51342001
Synonyms :		Chemical Name :	6-Aminoisoquinolin-1-ol

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.17
TPSA :	59.14 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) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	1.4
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	1.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	0.746 mg/ml ; 0.00466 mol/l
Class :	Soluble
Log S (Ali) :	-2.25
Solubility :	0.909 mg/ml ; 0.00568 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.75
Solubility :	0.282 mg/ml ; 0.00176 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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