tert-Butyl (S)-(1-(benzyloxy)-3-hydroxypropan-2-yl)carbamate

Introduction

CAS No. :	79069-15-1	MDL No. :	MFCD00235945
Formula :	C15H23NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MSIDLARYVJJEQY-ZDUSSCGKSA-N
M.W :	281.35	Pubchem ID :	14427183
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	76.62
TPSA :	67.79 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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.03
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	2.03
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	1.55 mg/ml ; 0.00552 mol/l
Class :	Soluble
Log S (Ali) :	-2.7
Solubility :	0.565 mg/ml ; 0.00201 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0473 mg/ml ; 0.000168 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.19

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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