2-Naphthalenethiol

Introduction

CAS No. :	91-60-1	MDL No. :	MFCD00004086
Formula :	C10H8S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RFCQDOVPMUSZMN-UHFFFAOYSA-N
M.W :	160.24	Pubchem ID :	7058
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.2
TPSA :	38.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	3.11
Log Po/w (WLOGP) :	3.13
Log Po/w (MLOGP) :	3.61
Log Po/w (SILICOS-IT) :	3.3
Consensus Log Po/w :	3.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.47
Solubility :	0.0549 mg/ml ; 0.000342 mol/l
Class :	Soluble
Log S (Ali) :	-3.59
Solubility :	0.0409 mg/ml ; 0.000255 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.17
Solubility :	0.0108 mg/ml ; 0.0000675 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P501-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	2923
Hazard Statements:	H301-H314	Packing Group:	Ⅲ
GHS Pictogram:

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