tert-Butyl (2,3-dihydroxypropyl)carbamate

Introduction

CAS No. :	137618-48-5	MDL No. :	MFCD01321265
Formula :	C8H17NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OWAMQHJPVUGZSB-UHFFFAOYSA-N
M.W :	191.22	Pubchem ID :	4206999
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	47.41
TPSA :	78.79 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) :	-7.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	-0.37
Log Po/w (WLOGP) :	-0.14
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	-0.32
Consensus Log Po/w :	0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.4
Solubility :	76.7 mg/ml ; 0.401 mol/l
Class :	Very soluble
Log S (Ali) :	-0.82
Solubility :	28.8 mg/ml ; 0.151 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.54
Solubility :	54.9 mg/ml ; 0.287 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.78

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine