3-(Boc-Amino)-3-(4-fluorophenyl)-1-propanol

Introduction

CAS No. :	862466-16-8	MDL No. :	MFCD04115551
Formula :	C14H20FNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DUIAONVVNKFUPE-UHFFFAOYSA-N
M.W :	269.31	Pubchem ID :	24729693
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.69
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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	2.87
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	2.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.555 mg/ml ; 0.00206 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.216 mg/ml ; 0.000803 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.91
Solubility :	0.033 mg/ml ; 0.000122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.63

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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