4-Nitronaphthalen-1-ol

Introduction

CAS No. :	605-62-9	MDL No. :
Formula :	C10H7NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AUIRNGLMBHIITH-UHFFFAOYSA-N
M.W :	189.17	Pubchem ID :	343829
Synonyms :		Chemical Name :	4-Nitronaphthalen-1-ol

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.79
TPSA :	66.05 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) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	1.49

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.31 mg/ml ; 0.00164 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.151 mg/ml ; 0.0008 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.88
Solubility :	0.249 mg/ml ; 0.00132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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