3-Bromopropan-1-amine hydrobromide

Introduction

CAS No. :	5003-71-4	MDL No. :	MFCD00012912
Formula :	C3H9Br2N	Boiling Point :	-
Linear Structure Formula :	H2N(CH2)3Br·HBr	InChI Key :	PQIYSSSTRHVOBW-UHFFFAOYSA-N
M.W :	218.92	Pubchem ID :	78701
Synonyms :		Chemical Name :	3-Bromopropan-1-amine hydrobromide

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.04
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	-2.15
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	0.55
Consensus Log Po/w :	0.26

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	2.58 mg/ml ; 0.0118 mol/l
Class :	Very soluble
Log S (Ali) :	-1.52
Solubility :	6.62 mg/ml ; 0.0303 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.56
Solubility :	6.06 mg/ml ; 0.0277 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

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

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