(4-Bromo-2-fluorophenyl)methanamine

Introduction

CAS No. :	112734-22-2	MDL No. :	MFCD00153076
Formula :	C7H7BrFN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RLTFBWCBGIZCDQ-UHFFFAOYSA-N
M.W :	204.04	Pubchem ID :	3770848
Synonyms :		Chemical Name :	(4-Bromo-2-fluorophenyl)methanamine

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.77
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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	2.72
Log Po/w (SILICOS-IT) :	2.53
Consensus Log Po/w :	2.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.688 mg/ml ; 0.00337 mol/l
Class :	Soluble
Log S (Ali) :	-1.73
Solubility :	3.83 mg/ml ; 0.0188 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.0537 mg/ml ; 0.000263 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	2735
Hazard Statements:	H302-H312-H314	Packing Group:	Ⅲ
GHS Pictogram:

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