2-Amino-4-bromo-5-fluorophenol

Introduction

CAS No. :	1016234-89-1	MDL No. :	MFCD11101429
Formula :	C6H5BrFNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MGQHWQPZDBGSTR-UHFFFAOYSA-N
M.W :	206.01	Pubchem ID :	38372299
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.53
TPSA :	46.25 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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.495 mg/ml ; 0.0024 mol/l
Class :	Soluble
Log S (Ali) :	-2.27
Solubility :	1.12 mg/ml ; 0.00542 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.516 mg/ml ; 0.00251 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

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

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