2-Hydroxy-1-naphthaldehyde

Introduction

CAS No. :	708-06-5	MDL No. :	MFCD00004005
Formula :	C11H8O2	Boiling Point :	-
Linear Structure Formula :	(OH)C10H6(CHO)	InChI Key :	NTCCNERMXRIPTR-UHFFFAOYSA-N
M.W :	172.18	Pubchem ID :	12819
Synonyms :		Chemical Name :	2-Hydroxy-1-naphthaldehyde

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.36
TPSA :	37.3 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) :	-4.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	3.67
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	2.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0326 mg/ml ; 0.000189 mol/l
Class :	Soluble
Log S (Ali) :	-4.14
Solubility :	0.0124 mg/ml ; 0.000072 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.0622 mg/ml ; 0.000361 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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