8-Bromo-6-fluorochroman

Introduction

CAS No. :	746638-33-5	MDL No. :	MFCD26684742
Formula :	C9H8BrFO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CWHBRNOMRBEAOU-UHFFFAOYSA-N
M.W :	231.06	Pubchem ID :	83397397
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.25
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	3.33
Log Po/w (MLOGP) :	3.19
Log Po/w (SILICOS-IT) :	3.81
Consensus Log Po/w :	3.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.0604 mg/ml ; 0.000261 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.265 mg/ml ; 0.00115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.11
Solubility :	0.0181 mg/ml ; 0.0000783 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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