2-Naphthol

Introduction

CAS No. :	135-19-3	MDL No. :	MFCD00004067
Formula :	C10H8O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JWAZRIHNYRIHIV-UHFFFAOYSA-N
M.W :	144.17	Pubchem ID :	8663
Synonyms :		Chemical Name :	2-Naphthol(Flakes or Chunks)

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.97
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	2.7
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	2.54
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.113 mg/ml ; 0.000781 mol/l
Class :	Soluble
Log S (Ali) :	-2.78
Solubility :	0.24 mg/ml ; 0.00167 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.47
Solubility :	0.0484 mg/ml ; 0.000336 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P271-P272-P273-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338+P310-P333+P313-P391-P501	UN#:	3077
Hazard Statements:	H302+H332-H317-H318-H400	Packing Group:	Ⅲ
GHS Pictogram:

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