(5,6,7,8-Tetrahydronaphthalen-1-yl)methanol

Introduction

CAS No. :	41790-30-1	MDL No. :	MFCD16037293
Formula :	C11H14O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QLXUVXUSWPMMLY-UHFFFAOYSA-N
M.W :	162.23	Pubchem ID :	15562329
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.0
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	2.41
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	3.2
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.348 mg/ml ; 0.00215 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.541 mg/ml ; 0.00334 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.0768 mg/ml ; 0.000473 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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