4-Hydroxy-3,4-dihydronaphthalen-1(2H)-one

Introduction

CAS No. :	21032-12-2	MDL No. :	MFCD11036279
Formula :	C10H10O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BGPJTIXJFAGUIF-UHFFFAOYSA-N
M.W :	162.19	Pubchem ID :	152325
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.46
TPSA :	37.3 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) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	0.91
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	2.64 mg/ml ; 0.0163 mol/l
Class :	Very soluble
Log S (Ali) :	-1.28
Solubility :	8.54 mg/ml ; 0.0526 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.428 mg/ml ; 0.00264 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

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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