4-((tert-Butoxycarbonyl)amino)-3-methylbenzoic acid

Introduction

CAS No. :	180976-94-7	MDL No. :	MFCD02682225
Formula :	C13H17NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DATSAXPXARPPIG-UHFFFAOYSA-N
M.W :	251.28	Pubchem ID :	15432029
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.61
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	2.25
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	2.24
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	2.22

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.466 mg/ml ; 0.00185 mol/l
Class :	Soluble
Log S (Ali) :	-3.47
Solubility :	0.0843 mg/ml ; 0.000336 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.193 mg/ml ; 0.000767 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.19

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