2-((tert-Butoxycarbonyl)amino)-2-(4-chloro-3-fluorophenyl)acetic acid

Introduction

CAS No. :	1236349-77-1	MDL No. :	MFCD09756579
Formula :	C13H15ClFNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VDJNAHJXLUXEJK-UHFFFAOYSA-N
M.W :	303.71	Pubchem ID :	22309186
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.5
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	2.95
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	2.63
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	2.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.119 mg/ml ; 0.000391 mol/l
Class :	Soluble
Log S (Ali) :	-4.2
Solubility :	0.0191 mg/ml ; 0.000063 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0674 mg/ml ; 0.000222 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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