tert-Butyl (1-hydroxy-2-methylpropan-2-yl)carbamate

Introduction

CAS No. :	102520-97-8	MDL No. :	MFCD03788641
Formula :	C9H19NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SBWYTQQSTIUXOP-UHFFFAOYSA-N
M.W :	189.25	Pubchem ID :	14578673
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.09
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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	0.95
Log Po/w (SILICOS-IT) :	0.46
Consensus Log Po/w :	1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	11.3 mg/ml ; 0.0595 mol/l
Class :	Very soluble
Log S (Ali) :	-1.67
Solubility :	4.01 mg/ml ; 0.0212 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.49
Solubility :	6.18 mg/ml ; 0.0327 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	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