5773-80-8|6-Bromo-2-naphthoic acid

Introduction

CAS No. :	5773-80-8	MDL No. :	MFCD01075720
Formula :	C11H7BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NPMCAVBMOTZUPD-UHFFFAOYSA-N
M.W :	251.08	Pubchem ID :	4549852
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.61
TPSA :	37.3 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) :	-5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	3.97
Log Po/w (WLOGP) :	3.3
Log Po/w (MLOGP) :	3.32
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	3.12

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.36
Solubility :	0.011 mg/ml ; 0.0000436 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.45
Solubility :	0.00882 mg/ml ; 0.0000351 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.3
Solubility :	0.0125 mg/ml ; 0.0000497 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.07

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

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