1,2,3,4-Tetrahydronaphthalen-2-ol

Introduction

CAS No. :	530-91-6	MDL No. :	MFCD00045575
Formula :	C10H12O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JWQYZECMEPOAPF-UHFFFAOYSA-N
M.W :	148.20	Pubchem ID :	10747
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.04
TPSA :	20.23 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) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	2.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.342 mg/ml ; 0.00231 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	0.584 mg/ml ; 0.00394 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.68
Solubility :	0.31 mg/ml ; 0.00209 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

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

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