(E)-3-((tert-Butoxycarbonyl)(isopropyl)amino)-2-(4-chlorophenyl)acrylic acid

Introduction

CAS No. :	1489004-27-4	MDL No. :	MFCD29078977
Formula :	C17H22ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FWJNZDBWTJMHDD-GXDHUFHOSA-N
M.W :	339.81	Pubchem ID :	89905140
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.41
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.19
TPSA :	66.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	3.84
Log Po/w (WLOGP) :	4.41
Log Po/w (MLOGP) :	3.14
Log Po/w (SILICOS-IT) :	2.74
Consensus Log Po/w :	3.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.1
Solubility :	0.0272 mg/ml ; 0.00008 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.94
Solubility :	0.00391 mg/ml ; 0.0000115 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.107 mg/ml ; 0.000314 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.27

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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