2-((tert-Butoxycarbonyl)amino)-5-chlorobenzoic acid

Introduction

CAS No. :	253677-29-1	MDL No. :	MFCD02682158
Formula :	C12H14ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SWJIXFKVVPTMPQ-UHFFFAOYSA-N
M.W :	271.70	Pubchem ID :	1516393
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.66
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	3.19
Log Po/w (WLOGP) :	3.19
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.45
Solubility :	0.0962 mg/ml ; 0.000354 mol/l
Class :	Soluble
Log S (Ali) :	-4.45
Solubility :	0.00965 mg/ml ; 0.0000355 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.34
Solubility :	0.124 mg/ml ; 0.000458 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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