(R)-Benzyl tert-butyl (3-hydroxypropane-1,2-diyl)dicarbamate

Introduction

CAS No. :	1263045-28-8	MDL No. :	MFCD06798156
Formula :	C16H23N2O5-	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JQIQDJDXPRRWIN-CYBMUJFWSA-N
M.W :	323.37	Pubchem ID :	50986381
Synonyms :		Chemical Name :	(R)-Benzyl tert-butyl (3-hydroxypropane-1,2-diyl)dicarbamate

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	84.82
TPSA :	96.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.1
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	1.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	1.72 mg/ml ; 0.0053 mol/l
Class :	Soluble
Log S (Ali) :	-3.16
Solubility :	0.223 mg/ml ; 0.000687 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.0572 mg/ml ; 0.000176 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.32

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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