146651-75-4|tert-Butyl (2-aminophenyl)carbamate

Introduction

CAS No. :	146651-75-4	MDL No. :	MFCD02169707
Formula :	C11H16N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KCZFBLNQOSFGSH-UHFFFAOYSA-N
M.W :	208.26	Pubchem ID :	676311
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.09
TPSA :	64.35 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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	2.43
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	2.37 mg/ml ; 0.0114 mol/l
Class :	Very soluble
Log S (Ali) :	-2.19
Solubility :	1.35 mg/ml ; 0.00647 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.21 mg/ml ; 0.00101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	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