104060-23-3|N-Boc-2-(4-Aminophenyl)ethanol

Introduction

CAS No. :	104060-23-3	MDL No. :	MFCD04974330
Formula :	C13H19NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LVAACBVNZRPHFE-UHFFFAOYSA-N
M.W :	237.30	Pubchem ID :	11413715
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.62
TPSA :	58.56 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) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	2.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.796 mg/ml ; 0.00336 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.286 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.59
Solubility :	0.061 mg/ml ; 0.000257 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

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

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