1-(4-Iodophenyl)ethanamine

Introduction

CAS No. :	90086-41-2	MDL No. :	MFCD05215387
Formula :	C8H10IN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HLCLTOJXMUXWQW-UHFFFAOYSA-N
M.W :	247.08	Pubchem ID :	4637761
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.64
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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.9
Solubility :	0.309 mg/ml ; 0.00125 mol/l
Class :	Soluble
Log S (Ali) :	-2.0
Solubility :	2.49 mg/ml ; 0.0101 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.43
Solubility :	0.0918 mg/ml ; 0.000372 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P362+P364-P403+P233-P501	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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