1-(4-Bromophenyl)prop-2-en-1-amine hydrochloride

Introduction

CAS No. :	233608-12-3	MDL No. :	MFCD32263880
Formula :	C9H11BrClN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NUFACMNOGHWGQD-UHFFFAOYSA-N
M.W :	248.55	Pubchem ID :	74965972
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.92
TPSA :	26.02 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) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	3.11
Log Po/w (MLOGP) :	3.1
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	2.39

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 :	0.0647 mg/ml ; 0.00026 mol/l
Class :	Soluble
Log S (Ali) :	-3.34
Solubility :	0.115 mg/ml ; 0.000462 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.39
Solubility :	0.101 mg/ml ; 0.000406 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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