(S)-3-((tert-Butoxycarbonyl)amino)-4-(m-tolyl)butanoic acid

Introduction

CAS No. :	270062-93-6	MDL No. :	MFCD01861023
Formula :	C16H23NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JTZSMOJWZPUZGN-ZDUSSCGKSA-N
M.W :	293.36	Pubchem ID :	2761603
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	81.12
TPSA :	75.63 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) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	2.57
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.226 mg/ml ; 0.000772 mol/l
Class :	Soluble
Log S (Ali) :	-4.06
Solubility :	0.0258 mg/ml ; 0.000088 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.96
Solubility :	0.0322 mg/ml ; 0.00011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.87

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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