(5-Bromo-2-fluorophenyl)(cyclopropyl)methanamine

Introduction

CAS No. :	1270377-73-5	MDL No. :	MFCD18702116
Formula :	C10H11BrFN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LVFQLBOMQVKLIJ-UHFFFAOYSA-N
M.W :	244.10	Pubchem ID :	79016515
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.08
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	3.03
Log Po/w (MLOGP) :	3.21
Log Po/w (SILICOS-IT) :	3.26
Consensus Log Po/w :	2.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.221 mg/ml ; 0.000905 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.71 mg/ml ; 0.00291 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.82
Solubility :	0.0366 mg/ml ; 0.00015 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

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

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