2-Bromonaphthalen-1-amine

Introduction

CAS No. :	771-14-2	MDL No. :	MFCD11870111
Formula :	C10H8BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YEHNFUTUJAFCAW-UHFFFAOYSA-N
M.W :	222.08	Pubchem ID :	10889478
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.05
TPSA :	26.02 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) :	-7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	0.42
Log Po/w (WLOGP) :	3.19
Log Po/w (MLOGP) :	3.24
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	2.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.77 mg/ml ; 0.00798 mol/l
Class :	Soluble
Log S (Ali) :	-0.53
Solubility :	65.0 mg/ml ; 0.293 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.57
Solubility :	0.00594 mg/ml ; 0.0000267 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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