(2S,3S)-N-t-Boc-3-amino-1,2-epoxy-4-phenylbutane

Introduction

CAS No. :	98737-29-2	MDL No. :	MFCD02258997
Formula :	C15H21NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NVPOUMXZERMIJK-QWHCGFSZSA-N
M.W :	263.33	Pubchem ID :	9903372
Synonyms :		Chemical Name :	(2S,3S)-N-t-Boc-3-amino-1,2-epoxy-4-phenylbutane

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.35
TPSA :	50.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.16
Log Po/w (XLOGP3) :	2.64
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	2.83
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.326 mg/ml ; 0.00124 mol/l
Class :	Soluble
Log S (Ali) :	-3.36
Solubility :	0.115 mg/ml ; 0.000438 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.87
Solubility :	0.0359 mg/ml ; 0.000136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.13

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

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