7-Hydroxy-6-methoxy-3,4-dihydroisoquinoline

Introduction

CAS No. :	4602-73-7	MDL No. :	MFCD00143517
Formula :	C10H11NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UQBWYWCIBNWMPI-UHFFFAOYSA-N
M.W :	177.20	Pubchem ID :	363043
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.59
TPSA :	41.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	0.99
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	2.57
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.81
Solubility :	2.77 mg/ml ; 0.0156 mol/l
Class :	Very soluble
Log S (Ali) :	-1.4
Solubility :	6.98 mg/ml ; 0.0394 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.453 mg/ml ; 0.00256 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

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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