1,2,3,4-Tetrahydronaphthalene

Introduction

CAS No. :	119-64-2	MDL No. :	MFCD00001733
Formula :	C10H12	Boiling Point :	-
Linear Structure Formula :	C6H4(CH2)4	InChI Key :	CXWXQJXEFPUFDZ-UHFFFAOYSA-N
M.W :	132.20	Pubchem ID :	8404
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.87
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	3.49
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	4.08
Log Po/w (SILICOS-IT) :	3.45
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.0659 mg/ml ; 0.000498 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.0888 mg/ml ; 0.000672 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.47
Solubility :	0.0448 mg/ml ; 0.000339 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P281-P301+P310-P305+P351+P338-P331	UN#:	3082
Hazard Statements:	H304-H315-H319-H351-H411	Packing Group:	Ⅲ
GHS Pictogram:

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